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76995-66-9 | 2-(4-benzylphenyl)-3-thioxohexahydro-1h-[1,2,4]triazolo[1,2-a]pyridazin-1-one
CAS No: 76995-66-9 Catalog No: AG005786 MDL No:
Product Description
Catalog Number:
AG005786
Chemical Name:
2-(4-benzylphenyl)-3-thioxohexahydro-1h-[1,2,4]triazolo[1,2-a]pyridazin-1-one
CAS Number:
76995-66-9
Molecular Formula:
C19H19N3OS
Molecular Weight:
337.4387
IUPAC Name:
2-(4-benzylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one
InChI:
InChI=1S/C19H19N3OS/c23-18-20-12-4-5-13-21(20)19(24)22(18)17-10-8-16(9-11-17)14-15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-14H2
InChI Key:
ZBYPTVOGRRMNBX-UHFFFAOYSA-N
SMILES:
S=c1n(c2ccc(cc2)Cc2ccccc2)c(=O)n2n1CCCC2
Properties
Complexity:
483
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
337.125g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
337.441g/mol
Monoisotopic Mass:
337.125g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
58.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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