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Home > Pyridines > 242472-12-4
242472-12-4 | 1-benzyl-5-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1,2-dihydropyridin-2-one
CAS No: 242472-12-4 Catalog No: AG00IMRS MDL No:MFCD00140624
Product Description
Catalog Number:
AG00IMRS
Chemical Name:
1-benzyl-5-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1,2-dihydropyridin-2-one
CAS Number:
242472-12-4
Molecular Formula:
C16H16N4OS
Molecular Weight:
312.3894
MDL Number:
MFCD00140624
IUPAC Name:
1-benzyl-5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
InChI:
InChI=1S/C16H16N4OS/c1-2-20-15(17-18-16(20)22)13-8-9-14(21)19(11-13)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,18,22)
InChI Key:
XBDSEZHUPVZMAO-UHFFFAOYSA-N
SMILES:
CCn1c(S)nnc1c1ccc(=O)n(c1)Cc1ccccc1
Properties
Complexity:
561
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.104g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
312.391g/mol
Monoisotopic Mass:
312.104g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
80A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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