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Home > Nitro Compounds > 893726-04-0
893726-04-0 | 2-{[4-(2-methylprop-2-en-1-yl)-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
CAS No: 893726-04-0 Catalog No: AG01A0PI MDL No:MFCD07364279
Product Description
Catalog Number:
AG01A0PI
Chemical Name:
2-{[4-(2-methylprop-2-en-1-yl)-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
CAS Number:
893726-04-0
Molecular Formula:
C14H16N6O3S
Molecular Weight:
348.3802
MDL Number:
MFCD07364279
IUPAC Name:
2-[[4-(2-methylprop-2-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
InChI:
InChI=1S/C14H16N6O3S/c1-9(2)7-19-13(10-3-5-11(6-4-10)20(22)23)17-18-14(19)24-8-12(21)16-15/h3-6H,1,7-8,15H2,2H3,(H,16,21)
InChI Key:
CJLOCFBUKXSEPW-UHFFFAOYSA-N
SMILES:
NNC(=O)CSc1nnc(n1CC(=C)C)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
478
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
348.1g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
348.381g/mol
Monoisotopic Mass:
348.1g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
157A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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