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162104020 molecular structure
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4-amino-5-[3-(2-methylpropyl)-1H-pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol

ChemBase ID: 71886
Molecular Formular: C9H14N6S
Molecular Mass: 238.31266
Monoisotopic Mass: 238.10006548
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

Cite this record

CBID:71886 http://www.chembase.cn/molecule-71886.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-5-[3-(2-methylpropyl)-1H-pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-amino-5-[5-(2-methylpropyl)-2H-pyrazol-3-yl]-1,2,4-triazole-3-thiol
Synonyms
4-Amino-5-(3-isobutyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
PubChem SID
162104020
PubChem CID
23006473

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 23006473 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7937846  H Acceptors
H Donor LogD (pH = 5.5) 0.5162986 
LogD (pH = 7.4) 0.37783253  Log P 0.51863146 
Molar Refractivity 79.6414 cm3 Polarizability 24.843555 Å3
Polar Surface Area 85.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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