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70965-23-0 | Methyl 2-(3-nitro-1H-1,2,4-triazol-1-yl);acetate
CAS No: 70965-23-0 Catalog No: AG005FK4 MDL No:MFCD01027023
Product Description
Catalog Number:
AG005FK4
Chemical Name:
Methyl 2-(3-nitro-1H-1,2,4-triazol-1-yl);acetate
CAS Number:
70965-23-0
Molecular Formula:
C5H6N4O4
Molecular Weight:
186.1255
MDL Number:
MFCD01027023
IUPAC Name:
methyl 2-(3-nitro-1,2,4-triazol-1-yl)acetate
InChI:
InChI=1S/C5H6N4O4/c1-13-4(10)2-8-3-6-5(7-8)9(11)12/h3H,2H2,1H3
InChI Key:
XBISXCYXLGZZFH-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1nn(cn1)CC(=O)OC
NSC Number:
321250
Properties
Complexity:
215
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
186.039g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
186.127g/mol
Monoisotopic Mass:
186.039g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
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