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4-amino-5-[3-(2-methylpropyl)-1H-pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol
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ChemBase ID:
71886
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Molecular Formular:
C9H14N6S
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Molecular Mass:
238.31266
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Monoisotopic Mass:
238.10006548
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SMILES and InChIs
SMILES:
n1(c(nnc1c1cc(n[nH]1)CC(C)C)S)N
Canonical SMILES:
CC(Cc1n[nH]c(c1)c1nnc(n1N)S)C
InChI:
InChI=1S/C9H14N6S/c1-5(2)3-6-4-7(12-11-6)8-13-14-9(16)15(8)10/h4-5H,3,10H2,1-2H3,(H,11,12)(H,14,16)
InChIKey:
OVLRTTDJGOQYRE-UHFFFAOYSA-N
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Cite this record
CBID:71886 http://www.chembase.cn/molecule-71886.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-amino-5-[3-(2-methylpropyl)-1H-pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol
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IUPAC Traditional name
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4-amino-5-[5-(2-methylpropyl)-2H-pyrazol-3-yl]-1,2,4-triazole-3-thiol
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Synonyms
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4-Amino-5-(3-isobutyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
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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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7.7937846
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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0.5162986
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LogD (pH = 7.4)
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0.37783253
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Log P
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0.51863146
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Molar Refractivity
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79.6414 cm3
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Polarizability
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24.843555 Å3
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Polar Surface Area
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85.41 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
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