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Home > Nitro Compounds > 380431-58-3
380431-58-3 | 4-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid
CAS No: 380431-58-3 Catalog No: AG019GGC MDL No:MFCD03150711
Product Description
Catalog Number:
AG019GGC
Chemical Name:
4-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid
CAS Number:
380431-58-3
Molecular Formula:
C10H8N4O4S
Molecular Weight:
280.2599
MDL Number:
MFCD03150711
IUPAC Name:
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid
InChI:
InChI=1S/C10H8N4O4S/c1-13-5-11-12-10(13)19-8-3-2-6(9(15)16)4-7(8)14(17)18/h2-5H,1H3,(H,15,16)
InChI Key:
TVPOZQAJUXDKOU-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1Sc1nncn1C)C(=O)O
Properties
Complexity:
364
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.027g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
280.258g/mol
Monoisotopic Mass:
280.027g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
139A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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