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2-{[5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
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ChemBase ID:
71753
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Molecular Formular:
C7H11N3O2S
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Molecular Mass:
201.24614
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Monoisotopic Mass:
201.05719761
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SMILES and InChIs
SMILES:
[nH]1c(nnc1C(C)C)SCC(=O)O
Canonical SMILES:
CC(c1nnc([nH]1)SCC(=O)O)C
InChI:
InChI=1S/C7H11N3O2S/c1-4(2)6-8-7(10-9-6)13-3-5(11)12/h4H,3H2,1-2H3,(H,11,12)(H,8,9,10)
InChIKey:
VDIOBBLMXDLMPH-UHFFFAOYSA-N
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Cite this record
CBID:71753 http://www.chembase.cn/molecule-71753.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{[5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
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IUPAC Traditional name
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[(5-isopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
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Synonyms
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[(5-Isopropyl-4H-1,2,4-triazol-3-yl)thio]acetic acid
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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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3.7180004
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-1.0846597
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LogD (pH = 7.4)
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-2.5808158
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Log P
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0.545444
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Molar Refractivity
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51.3355 cm3
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Polarizability
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19.07006 Å3
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Polar Surface Area
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78.87 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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IRRITANT
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Show
data source
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MSDS Link
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PATENTS
PATENTS
PubChem Patent
Google Patent