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211096-53-6 | 1H-Benzotriazole-4-carbonitrile, 7-amino-
CAS No: 211096-53-6 Catalog No: AG002L5F MDL No:MFCD20726358
Product Description
Catalog Number:
AG002L5F
Chemical Name:
1H-Benzotriazole-4-carbonitrile, 7-amino-
CAS Number:
211096-53-6
Molecular Formula:
C7H5N5
Molecular Weight:
159.1481
MDL Number:
MFCD20726358
IUPAC Name:
7-amino-2H-benzotriazole-4-carbonitrile
InChI:
InChI=1S/C7H5N5/c8-3-4-1-2-5(9)7-6(4)10-12-11-7/h1-2H,9H2,(H,10,11,12)
InChI Key:
XSNPRRXEPMGITA-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(c2c1nn[nH]2)N
Properties
Complexity:
219
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
159.054g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
159.152g/mol
Monoisotopic Mass:
159.054g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
91.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
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