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Home > Nitro Compounds > 303151-95-3
303151-95-3 | 3-{3-[(3-nitropyridin-2-yl)sulfanyl]-1H-1,2,4-triazol-1-yl}butan-2-one
CAS No: 303151-95-3 Catalog No: AG00IPGQ MDL No:MFCD00794528
Product Description
Catalog Number:
AG00IPGQ
Chemical Name:
3-{3-[(3-nitropyridin-2-yl)sulfanyl]-1H-1,2,4-triazol-1-yl}butan-2-one
CAS Number:
303151-95-3
Molecular Formula:
C11H11N5O3S
Molecular Weight:
293.3017
MDL Number:
MFCD00794528
IUPAC Name:
3-[3-(3-nitropyridin-2-yl)sulfanyl-1,2,4-triazol-1-yl]butan-2-one
InChI:
InChI=1S/C11H11N5O3S/c1-7(8(2)17)15-6-13-11(14-15)20-10-9(16(18)19)4-3-5-12-10/h3-7H,1-2H3
InChI Key:
VFFTZKRJZDIYFE-UHFFFAOYSA-N
SMILES:
CC(=O)C(n1cnc(n1)Sc1ncccc1[N+](=O)[O-])C
Properties
Complexity:
378
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
293.058g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
293.301g/mol
Monoisotopic Mass:
293.058g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
132A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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