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119185-58-9 molecular structure
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4-cyclohexyl-5-sulfanyl-4H-1,2,4-triazol-3-ol

ChemBase ID: 101965
Molecular Formular: C8H13N3OS
Molecular Mass: 199.27332
Monoisotopic Mass: 199.07793305
SMILES and InChIs

SMILES:
n1(c(nnc1O)S)C1CCCCC1
Canonical SMILES:
Oc1nnc(n1C1CCCCC1)S
InChI:
InChI=1S/C8H13N3OS/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h6H,1-5H2,(H,9,12)(H,10,13)
InChIKey:
XLRPFBACBJJYFG-UHFFFAOYSA-N

Cite this record

CBID:101965 http://www.chembase.cn/molecule-101965.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-cyclohexyl-5-sulfanyl-4H-1,2,4-triazol-3-ol
IUPAC Traditional name
4-cyclohexyl-5-sulfanyl-1,2,4-triazol-3-ol
Synonyms
4-cyclohexyl-5-sulfanyl-4H-1,2,4-triazol-3-ol
CAS Number
119185-58-9
MDL Number
MFCD09040833
PubChem SID
162088502
PubChem CID
2743226

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 2743226 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.6930017  H Acceptors
H Donor LogD (pH = 5.5) 2.0727286 
LogD (pH = 7.4) 1.9011444  Log P 2.0754125 
Molar Refractivity 54.0772 cm3 Polarizability 20.213934 Å3
Polar Surface Area 50.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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