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Home > Nitro Compounds > 298218-09-4
298218-09-4 | 2-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CAS No: 298218-09-4 Catalog No: AG00IWTV MDL No:MFCD00834896
Product Description
Catalog Number:
AG00IWTV
Chemical Name:
2-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CAS Number:
298218-09-4
Molecular Formula:
C18H17N5O3S
Molecular Weight:
383.4243
MDL Number:
MFCD00834896
IUPAC Name:
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
InChI:
InChI=1S/C18H17N5O3S/c1-22-16(10-13-6-3-2-4-7-13)20-21-18(22)27-12-17(24)19-14-8-5-9-15(11-14)23(25)26/h2-9,11H,10,12H2,1H3,(H,19,24)
InChI Key:
OCNRYXYRPPBGCX-UHFFFAOYSA-N
SMILES:
O=C(Nc1cccc(c1)[N+](=O)[O-])CSc1nnc(n1C)Cc1ccccc1
Properties
Complexity:
512
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
383.105g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
383.426g/mol
Monoisotopic Mass:
383.105g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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