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93378-58-6 molecular structure
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5-(4-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27835
Molecular Formular: C12H13N3S
Molecular Mass: 231.31672
Monoisotopic Mass: 231.08301843
SMILES and InChIs

SMILES:
n1(c(nnc1S)c1ccc(cc1)C)CC=C
Canonical SMILES:
C=CCn1c(S)nnc1c1ccc(cc1)C
InChI:
InChI=1S/C12H13N3S/c1-3-8-15-11(13-14-12(15)16)10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3,(H,14,16)
InChIKey:
ZHSGDTYCPUCKAU-UHFFFAOYSA-N

Cite this record

CBID:27835 http://www.chembase.cn/molecule-27835.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-(4-methylphenyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
Synonyms
4-Allyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
5-(4-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
CAS Number
93378-58-6
MDL Number
MFCD01116818
PubChem SID
160991142
PubChem CID
2878437

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2878437 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.177509  H Acceptors
H Donor LogD (pH = 5.5) 3.1639538 
LogD (pH = 7.4) 3.1005678  Log P 3.1648989 
Molar Refractivity 80.9143 cm3 Polarizability 26.662016 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)
Hydrophobicity(logP)
3.265 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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