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733031-04-4 | 5-[2-(4-METHYLPHENYL)QUINOLIN-4-YL]-4-PHENYL-4H-1,2,4-TRIAZOLE-3-THIOL
CAS No: 733031-04-4 Catalog No: AG00FC5Y MDL No:MFCD04635912
Product Description
Catalog Number:
AG00FC5Y
Chemical Name:
5-[2-(4-METHYLPHENYL)QUINOLIN-4-YL]-4-PHENYL-4H-1,2,4-TRIAZOLE-3-THIOL
CAS Number:
733031-04-4
Molecular Formula:
C24H18N4S
Molecular Weight:
394.4915
MDL Number:
MFCD04635912
IUPAC Name:
3-[2-(4-methylphenyl)quinolin-4-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C24H18N4S/c1-16-11-13-17(14-12-16)22-15-20(19-9-5-6-10-21(19)25-22)23-26-27-24(29)28(23)18-7-3-2-4-8-18/h2-15H,1H3,(H,27,29)
InChI Key:
DWBIKTFVHFPPAJ-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)c1nc2ccccc2c(c1)c1nnc(n1c1ccccc1)S
Properties
Complexity:
620
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
394.125g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
394.496g/mol
Monoisotopic Mass:
394.125g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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