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90871-43-5 molecular structure
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4-(propan-2-yl)-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 307205
Molecular Formular: C10H12N4S
Molecular Mass: 220.29408
Monoisotopic Mass: 220.0782674
SMILES and InChIs

SMILES:
n1(c(nnc1S)c1ccncc1)C(C)C
Canonical SMILES:
CC(n1c(S)nnc1c1ccncc1)C
InChI:
InChI=1S/C10H12N4S/c1-7(2)14-9(12-13-10(14)15)8-3-5-11-6-4-8/h3-7H,1-2H3,(H,13,15)
InChIKey:
JCEBCTLZJBGPKG-UHFFFAOYSA-N

Cite this record

CBID:307205 http://www.chembase.cn/molecule-307205.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(propan-2-yl)-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-isopropyl-5-(pyridin-4-yl)-1,2,4-triazole-3-thiol
Synonyms
4-isopropyl-5-pyridin-4-yl-4H-1,2,4-triazole-3-thiol
CAS Number
90871-43-5
MDL Number
MFCD08691558

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4650725  LogD (pH = 7.4) 1.3419559 
Log P 1.4759382  Molar Refractivity 73.7209 cm3
Polarizability 24.145048 Å3 Polar Surface Area 43.6 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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