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91759-68-1 molecular structure
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5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol

ChemBase ID: 230094
Molecular Formular: C15H13N3OS
Molecular Mass: 283.34822
Monoisotopic Mass: 283.07793305
SMILES and InChIs

SMILES:
n1(c(nnc1S)c1ccc(cc1)OC)c1ccccc1
Canonical SMILES:
COc1ccc(cc1)c1nnc(n1c1ccccc1)S
InChI:
InChI=1S/C15H13N3OS/c1-19-13-9-7-11(8-10-13)14-16-17-15(20)18(14)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,20)
InChIKey:
NUWCQEKKUKYOIE-UHFFFAOYSA-N

Cite this record

CBID:230094 http://www.chembase.cn/molecule-230094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole-3-thiol
Synonyms
5-(4-Methoxy-phenyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol
CAS Number
91759-68-1
MDL Number
MFCD01151900
PubChem SID
164286004
PubChem CID
764320

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-03128 external link Add to cart Please log in.
Data Source Data ID
PubChem 764320 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.955264  H Acceptors
H Donor LogD (pH = 5.5) 2.878682 
LogD (pH = 7.4) 2.7769  Log P 2.8802 
Molar Refractivity 103.2705 cm3 Polarizability 32.40909 Å3
Polar Surface Area 39.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.782 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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