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173167-32-3 | 1H-1,2,4-Triazole-3-acetic acid, 5-nitro-
CAS No: 173167-32-3 Catalog No: AG001YOD MDL No:MFCD20502984
Product Description
Catalog Number:
AG001YOD
Chemical Name:
1H-1,2,4-Triazole-3-acetic acid, 5-nitro-
CAS Number:
173167-32-3
Molecular Formula:
C4H4N4O4
Molecular Weight:
172.0990
MDL Number:
MFCD20502984
IUPAC Name:
2-(5-nitro-1H-1,2,4-triazol-3-yl)acetic acid
InChI:
InChI=1S/C4H4N4O4/c9-3(10)1-2-5-4(7-6-2)8(11)12/h1H2,(H,9,10)(H,5,6,7)
InChI Key:
PCLPZHBFAXIPQV-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1n[nH]c(n1)[N+](=O)[O-]
Properties
Complexity:
202
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.023g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
172.1g/mol
Monoisotopic Mass:
172.023g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
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