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306936-78-7 molecular structure
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4-(2-methylbutyl)-5-sulfanyl-4H-1,2,4-triazol-3-ol

ChemBase ID: 74105
Molecular Formular: C7H13N3OS
Molecular Mass: 187.26262
Monoisotopic Mass: 187.07793305
SMILES and InChIs

SMILES:
n1c(S)n(CC(C)CC)c(n1)O
Canonical SMILES:
CCC(Cn1c(O)nnc1S)C
InChI:
InChI=1S/C7H13N3OS/c1-3-5(2)4-10-6(11)8-9-7(10)12/h5H,3-4H2,1-2H3,(H,8,11)(H,9,12)
InChIKey:
AKGVWZSXUPKWRF-UHFFFAOYSA-N

Cite this record

CBID:74105 http://www.chembase.cn/molecule-74105.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-methylbutyl)-5-sulfanyl-4H-1,2,4-triazol-3-ol
IUPAC Traditional name
4-(2-methylbutyl)-5-sulfanyl-1,2,4-triazol-3-ol
Synonyms
5-Hydroxy-4-(2-methybutyl)-1,2,4-triazole-3-thiol
5-mercapto-4-(2-methylbutyl)-4H-1,2,4-triazol-3-ol
CAS Number
306936-78-7
MDL Number
MFCD00278574
PubChem SID
162039024
PubChem CID
2736561

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736561 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.697372  H Acceptors
H Donor LogD (pH = 5.5) 1.9623528 
LogD (pH = 7.4) 1.7903584  Log P 1.9650139 
Molar Refractivity 51.4082 cm3 Polarizability 19.09794 Å3
Polar Surface Area 50.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
147-151°C expand Show data source
Storage Warning
Irritant expand Show data source
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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