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Home > Nitro Compounds > 332175-51-6
332175-51-6 | 2-(4-Allyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(3-nitro-phenyl)-acetamide
CAS No: 332175-51-6 Catalog No: AG01EV7A MDL No:
Product Description
Catalog Number:
AG01EV7A
Chemical Name:
2-(4-Allyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(3-nitro-phenyl)-acetamide
CAS Number:
332175-51-6
Molecular Formula:
C19H17N5O3S
Molecular Weight:
395.4350
IUPAC Name:
N-(3-nitrophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
InChI:
InChI=1S/C19H17N5O3S/c1-2-11-23-18(14-7-4-3-5-8-14)21-22-19(23)28-13-17(25)20-15-9-6-10-16(12-15)24(26)27/h2-10,12H,1,11,13H2,(H,20,25)
InChI Key:
OLCJTXUTNDTIPA-UHFFFAOYSA-N
SMILES:
C=CCn1c(SCC(=O)Nc2cccc(c2)[N+](=O)[O-])nnc1c1ccccc1
Properties
Complexity:
552
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
395.105g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
395.437g/mol
Monoisotopic Mass:
395.105g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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