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Home > Nitro Compounds > 251307-22-9
251307-22-9 | 3-nitro-2-{3-[(3-nitropyridin-2-yl)sulfanyl]-1H-1,2,4-triazol-1-yl}pyridine
CAS No: 251307-22-9 Catalog No: AG00IMWH MDL No:MFCD00173428
Product Description
Catalog Number:
AG00IMWH
Chemical Name:
3-nitro-2-{3-[(3-nitropyridin-2-yl)sulfanyl]-1H-1,2,4-triazol-1-yl}pyridine
CAS Number:
251307-22-9
Molecular Formula:
C12H7N7O4S
Molecular Weight:
345.2935
MDL Number:
MFCD00173428
IUPAC Name:
3-nitro-2-[3-(3-nitropyridin-2-yl)sulfanyl-1,2,4-triazol-1-yl]pyridine
InChI:
InChI=1S/C12H7N7O4S/c20-18(21)8-3-1-5-13-10(8)17-7-15-12(16-17)24-11-9(19(22)23)4-2-6-14-11/h1-7H
InChI Key:
ZZKHTZOHIFFQDV-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cccnc1Sc1ncn(n1)c1ncccc1[N+](=O)[O-]
Properties
Complexity:
473
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
345.028g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
345.293g/mol
Monoisotopic Mass:
345.028g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
173A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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