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112809-25-3 molecular structure
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4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile

ChemBase ID: 92951
Molecular Formular: C10H8N4
Molecular Mass: 184.19732
Monoisotopic Mass: 184.07489628
SMILES and InChIs

SMILES:
n1cncn1Cc1ccc(cc1)C#N
Canonical SMILES:
N#Cc1ccc(cc1)Cn1ncnc1
InChI:
InChI=1S/C10H8N4/c11-5-9-1-3-10(4-2-9)6-14-8-12-7-13-14/h1-4,7-8H,6H2
InChIKey:
HQLYWHSJALKYOV-UHFFFAOYSA-N

Cite this record

CBID:92951 http://www.chembase.cn/molecule-92951.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile
4-[(1H-1,2,4-triazol-1-yl)methyl]benzonitrile
IUPAC Traditional name
4-(1,2,4-triazol-1-ylmethyl)benzonitrile
Synonyms
4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile
4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile 97%
1-(4-Cyanobenzyl)-1,2,4-triazole
4-1-(1,2,4-Triazolyl)-methyl-benzonitrile
4-2[1-(1,2,4-Triazol-1-yl)methyl]benzonitrile
4-[(1,2,4-Triazol-1-yl)methyl]benzonitrile
4-[(1H-1,2,4-Triazol-1-yl)methyl]benzonitrile
CAS Number
112809-25-3
MDL Number
MFCD07368016
PubChem SID
162079649
PubChem CID
7537616

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.294933  LogD (pH = 7.4) 1.2951528 
Log P 1.2951555  Molar Refractivity 64.4697 cm3
Polarizability 19.436432 Å3 Polar Surface Area 54.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
68.5-71.5°C expand Show data source
71 - 73°C expand Show data source
77-79°C expand Show data source
Hydrophobicity(logP)
0.944 expand Show data source
Storage Condition
Amber Vial, Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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