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N,N-diethyl-3-sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
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ChemBase ID:
252421
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Molecular Formular:
C10H14N4O2S2
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Molecular Mass:
286.37376
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Monoisotopic Mass:
286.05581771
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SMILES and InChIs
SMILES:
n12cc(S(=O)(=O)N(CC)CC)ccc2nnc1S
Canonical SMILES:
CCN(S(=O)(=O)c1ccc2n(c1)c(S)nn2)CC
InChI:
InChI=1S/C10H14N4O2S2/c1-3-13(4-2)18(15,16)8-5-6-9-11-12-10(17)14(9)7-8/h5-7H,3-4H2,1-2H3,(H,12,17)
InChIKey:
GPWPXEVSKLCWDD-UHFFFAOYSA-N
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Cite this record
CBID:252421 http://www.chembase.cn/molecule-252421.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N,N-diethyl-3-sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
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IUPAC Traditional name
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N,N-diethyl-3-sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
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Synonyms
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N,N-diethyl-3-mercapto[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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7.4049206
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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0.3383498
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LogD (pH = 7.4)
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0.06077841
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Log P
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0.34355375
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Molar Refractivity
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75.0842 cm3
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Polarizability
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28.179289 Å3
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Polar Surface Area
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67.57 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Product Information
Bioassay(PubChem)
Hydrophobicity(logP)
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0.021
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Show
data source
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Purity
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95%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent