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305337-12-6 molecular structure
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4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 14288
Molecular Formular: C11H13N3S
Molecular Mass: 219.30602
Monoisotopic Mass: 219.08301843
SMILES and InChIs

SMILES:
n1(c(nnc1S)c1cc(ccc1)C)CC
Canonical SMILES:
CCn1c(S)nnc1c1cccc(c1)C
InChI:
InChI=1S/C11H13N3S/c1-3-14-10(12-13-11(14)15)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,13,15)
InChIKey:
DWIGEOFJARIEDR-UHFFFAOYSA-N

Cite this record

CBID:14288 http://www.chembase.cn/molecule-14288.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-ethyl-5-(3-methylphenyl)-1,2,4-triazole-3-thiol
Synonyms
4-Ethyl-5-m-tolyl-4H-[1,2,4]triazole-3-thiol
4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CAS Number
305337-12-6
MDL Number
MFCD01163894
PubChem SID
160977595
PubChem CID
789067

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 789067 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.178077  H Acceptors
H Donor LogD (pH = 5.5) 2.7895138 
LogD (pH = 7.4) 2.7262034  Log P 2.790457 
Molar Refractivity 76.5002 cm3 Polarizability 24.972729 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)
2.87 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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