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121519-86-6 molecular structure
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5-methyl-4-propyl-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27715
Molecular Formular: C6H11N3S
Molecular Mass: 157.23664
Monoisotopic Mass: 157.06736837
SMILES and InChIs

SMILES:
n1(c(nnc1C)S)CCC
Canonical SMILES:
CCCn1c(C)nnc1S
InChI:
InChI=1S/C6H11N3S/c1-3-4-9-5(2)7-8-6(9)10/h3-4H2,1-2H3,(H,8,10)
InChIKey:
YZHXROJGRJZQIT-UHFFFAOYSA-N

Cite this record

CBID:27715 http://www.chembase.cn/molecule-27715.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-4-propyl-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-methyl-4-propyl-1,2,4-triazole-3-thiol
Synonyms
5-Methyl-4-propyl-4H-1,2,4-triazole-3-thiol
CAS Number
121519-86-6
MDL Number
MFCD03423401
PubChem SID
160991022
PubChem CID
3853248

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3853248 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.933219  H Acceptors
H Donor LogD (pH = 5.5) 0.89576685 
LogD (pH = 7.4) 0.7910107  Log P 0.8978525 
Molar Refractivity 45.3221 cm3 Polarizability 16.54448 Å3
Polar Surface Area 30.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
129 - 131°C expand Show data source
Hydrophobicity(logP)
1.221 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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