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306935-48-8 molecular structure
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4-(prop-2-en-1-yl)-5-(quinolin-6-yl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 73627
Molecular Formular: C14H12N4S
Molecular Mass: 268.33688
Monoisotopic Mass: 268.0782674
SMILES and InChIs

SMILES:
n1c(c2cc3c(nccc3)cc2)n(c(n1)S)CC=C
Canonical SMILES:
C=CCn1c(S)nnc1c1ccc2c(c1)cccn2
InChI:
InChI=1S/C14H12N4S/c1-2-8-18-13(16-17-14(18)19)11-5-6-12-10(9-11)4-3-7-15-12/h2-7,9H,1,8H2,(H,17,19)
InChIKey:
CEZAONSETAZGPW-UHFFFAOYSA-N

Cite this record

CBID:73627 http://www.chembase.cn/molecule-73627.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(prop-2-en-1-yl)-5-(quinolin-6-yl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-(prop-2-en-1-yl)-5-(quinolin-6-yl)-1,2,4-triazole-3-thiol
Synonyms
4-allyl-5-quinolin-6-yl-4H-1,2,4-triazole-3-thiol
4-Allyl-5-(quinol-6-yl)-1,2,4-triazole-3-thiol
CAS Number
306935-48-8
MDL Number
MFCD01764078
PubChem SID
162038546
PubChem CID
2735277

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735277 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 8.035616 
H Acceptors H Donor
LogD (pH = 5.5) 2.7858832  LogD (pH = 7.4) 2.722182 
Log P 2.809132  Molar Refractivity 89.7944 cm3
Polarizability 31.54897 Å3 Polar Surface Area 43.6 Å2
Rotatable Bonds

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
211-214°C expand Show data source
Storage Warning
Irritant/Stench expand Show data source
Purity
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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