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550364-01-7,MFCD23701622
Catalog No.:AA003HY0
550364-01-7 | 3-(2H-1,2,3-Triazol-4-yl)benzonitrile
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  • Technical Information
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Technical Information
Catalog Number:
AA003HY0
Chemical Name:
3-(2H-1,2,3-Triazol-4-yl)benzonitrile
CAS Number:
550364-01-7
Molecular Formula:
C9H6N4
Molecular Weight:
170.1707
MDL Number:
MFCD23701622
IUPAC Name:
3-(2H-triazol-4-yl)benzonitrile
InChI:
InChI=1S/C9H6N4/c10-5-7-2-1-3-8(4-7)9-6-11-13-12-9/h1-4,6H,(H,11,12,13)
InChI Key:
WTEOJKCYXGSBQC-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1)c1n[nH]nc1
Properties
Computed Properties
 
Complexity:
219  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.059g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
170.175g/mol
Monoisotopic Mass:
170.059g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
65.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1  

Synonyms
 
3-(2H-1,2,3-Triazol-4-yl)benzonitrile 
550364-01-7 
BDBM50391365 
MFCD08275073 
ZINC85210733 
AKOS016010298 
AKOS024015906 
DS-2806 
FCH3748825 
FS-3754 
MP-1614 
CJ-22289 
3-(1H-1,2,3-triazol-4-yl)benzonitrile 
3-(1H-1,2,3-Triazole-4-yl)benzonitrile 
AB0020069 
AJ-126797 
AX8079016 
4CH-015341 
CS-0045389 
V0804 
3-(1H-(1,2,3)Triazol-4-yl)-benzonitrile 
J3.574.418E 
KS-00000139 
CHEMBL2147990 
3-(2H-triazol-4-yl)benzonitrile 
CID11275256 
3-(1H-1,2,3-TRIAZOL-4-YL)BENZONITRILE AND 3-(2H-1,2,3-TRIAZOL-4-YL)BENZONITRILE 
AK116365 
Benzonitrile, 3-(1H-1,2,3-triazol-4-yl)- 
SCHEMBL5206170 
2C9H6N4 
DTXSID90460811 
WTEOJKCYXGSBQC-UHFFFAOYSA-N 
Literature

Title: Rational design of 4-aryl-1,2,3-triazoles for indoleamine 2,3-dioxygenase 1 inhibition.

Journal: Journal of medicinal chemistry 20120614

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