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449758-31-0 molecular structure
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5-chloro-2-(1H-1,2,4-triazol-1-yl)benzonitrile

ChemBase ID: 806430
Molecular Formular: C9H5ClN4
Molecular Mass: 204.6158
Monoisotopic Mass: 204.02027386
SMILES and InChIs

SMILES:
c1(c(ccc(c1)Cl)n1ncnc1)C#N
Canonical SMILES:
N#Cc1cc(Cl)ccc1n1cncn1
InChI:
InChI=1S/C9H5ClN4/c10-8-1-2-9(7(3-8)4-11)14-6-12-5-13-14/h1-3,5-6H
InChIKey:
HHCFCJUEHJISMO-UHFFFAOYSA-N

Cite this record

CBID:806430 http://www.chembase.cn/molecule-806430.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-(1H-1,2,4-triazol-1-yl)benzonitrile
IUPAC Traditional name
5-chloro-2-(1,2,4-triazol-1-yl)benzonitrile
Synonyms
5-CHLORO-2-(1H-1,2,4-TRIAZOL-1-YL)BENZONITRILE
CAS Number
449758-31-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O24073 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8325902  LogD (pH = 7.4) 1.8326844 
Log P 1.8326856  Molar Refractivity 54.1202 cm3
Polarizability 20.230618 Å3 Polar Surface Area 54.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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