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74270-78-3 molecular structure
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4-benzyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 231671
Molecular Formular: C14H12N4S
Molecular Mass: 268.33688
Monoisotopic Mass: 268.0782674
SMILES and InChIs

SMILES:
n1(c(nnc1S)c1ccncc1)Cc1ccccc1
Canonical SMILES:
Sc1nnc(n1Cc1ccccc1)c1ccncc1
InChI:
InChI=1S/C14H12N4S/c19-14-17-16-13(12-6-8-15-9-7-12)18(14)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,17,19)
InChIKey:
CPPAKJNMGGTEHY-UHFFFAOYSA-N

Cite this record

CBID:231671 http://www.chembase.cn/molecule-231671.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-benzyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-benzyl-5-(pyridin-4-yl)-1,2,4-triazole-3-thiol
Synonyms
4-Benzyl-5-pyridin-4-yl-4H-[1,2,4]triazole-3-thiol
CAS Number
74270-78-3
MDL Number
MFCD02316677
PubChem SID
164287581
PubChem CID
736520

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-05570 external link Add to cart Please log in.
Data Source Data ID
PubChem 736520 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 30.067114 Å3 Polar Surface Area 43.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 7.850837  H Acceptors
H Donor LogD (pH = 5.5) 2.4163737 
LogD (pH = 7.4) 2.300971  Log P 2.4270284 
Molar Refractivity 89.1661 cm3

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
195 - 197°C expand Show data source
Hydrophobicity(logP)
2.217 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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