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68744-66-1 molecular structure
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4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 13184
Molecular Formular: C7H7N3S2
Molecular Mass: 197.28058
Monoisotopic Mass: 197.00813924
SMILES and InChIs

SMILES:
n1(c(nnc1S)c1sccc1)C
Canonical SMILES:
Cn1c(S)nnc1c1cccs1
InChI:
InChI=1S/C7H7N3S2/c1-10-6(8-9-7(10)11)5-3-2-4-12-5/h2-4H,1H3,(H,9,11)
InChIKey:
GTZYOWSGQWQEEJ-UHFFFAOYSA-N

Cite this record

CBID:13184 http://www.chembase.cn/molecule-13184.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-methyl-5-(thiophen-2-yl)-1,2,4-triazole-3-thiol
Synonyms
4-Methyl-5-(thien-2-yl)-4H-1,2,4-triazole-3-thiol
4-methyl-5-(2-thienyl)-4H-1,2,4-triazole-3-thiol
4-methyl-5-thien-2-yl-4H-1,2,4-triazole-3-thiol
4-Methyl-5-thiophen-2-yl-4H-[1,2,4]triazole-3-thiol
CAS Number
68744-66-1
MDL Number
MFCD00085140
PubChem SID
160976491
PubChem CID
721926

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7722783  H Acceptors
H Donor LogD (pH = 5.5) 1.6951277 
LogD (pH = 7.4) 1.5506117  Log P 1.6973757 
Molar Refractivity 63.6003 cm3 Polarizability 20.041054 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)
0.217 expand Show data source
Storage Warning
IRRITANT expand Show data source
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
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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