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89292-97-7 | Benzonitrile, 4-[[4-(5-amino-1H-1,2,4-triazol-3-yl)-1-piperazinyl]methyl]-
CAS No: 89292-97-7 Catalog No: AG0040UJ MDL No:
Product Description
Catalog Number:
AG0040UJ
Chemical Name:
Benzonitrile, 4-[[4-(5-amino-1H-1,2,4-triazol-3-yl)-1-piperazinyl]methyl]-
CAS Number:
89292-97-7
Molecular Formula:
C14H17N7
Molecular Weight:
283.3317
IUPAC Name:
4-[[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]benzonitrile
InChI:
InChI=1S/C14H17N7/c15-9-11-1-3-12(4-2-11)10-20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-8,10H2,(H3,16,17,18,19)
InChI Key:
LDERZHYSEPSIPA-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)CN1CCN(CC1)c1n[nH]c(n1)N
Properties
Complexity:
376
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
283.155g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
283.339g/mol
Monoisotopic Mass:
283.155g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
97.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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