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89292-42-2 | 1H-1,2,4-Triazol-3-amine, 5-[4-[(2-nitrophenyl)methyl]-1-piperazinyl]-
CAS No: 89292-42-2 Catalog No: AG004067 MDL No:
Product Description
Catalog Number:
AG004067
Chemical Name:
1H-1,2,4-Triazol-3-amine, 5-[4-[(2-nitrophenyl)methyl]-1-piperazinyl]-
CAS Number:
89292-42-2
Molecular Formula:
C13H17N7O2
Molecular Weight:
303.3198
IUPAC Name:
3-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
InChI:
InChI=1S/C13H17N7O2/c14-12-15-13(17-16-12)19-7-5-18(6-8-19)9-10-3-1-2-4-11(10)20(21)22/h1-4H,5-9H2,(H3,14,15,16,17)
InChI Key:
RVIGRNPOSDKUJO-UHFFFAOYSA-N
SMILES:
Nc1n[nH]c(n1)N1CCN(CC1)Cc1ccccc1[N+](=O)[O-]
Properties
Complexity:
383
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
303.144g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
303.326g/mol
Monoisotopic Mass:
303.144g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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