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Home > Nitro Compounds > 554405-04-8
554405-04-8 | 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CAS No: 554405-04-8 Catalog No: AG019HZW MDL No:MFCD03970367
Product Description
Catalog Number:
AG019HZW
Chemical Name:
5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CAS Number:
554405-04-8
Molecular Formula:
C9H6N4O4S
Molecular Weight:
266.2333
MDL Number:
MFCD03970367
IUPAC Name:
5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
InChI:
InChI=1S/C9H6N4O4S/c14-8(15)6-3-5(13(16)17)1-2-7(6)18-9-10-4-11-12-9/h1-4H,(H,14,15)(H,10,11,12)
InChI Key:
ZSODAIZBVSEAPW-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(ccc1Sc1ncn[nH]1)[N+](=O)[O-]
Properties
Complexity:
337
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
266.011g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
266.231g/mol
Monoisotopic Mass:
266.011g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
150A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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