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70059-80-2 | 4-phenyl-5-(2-phenylquinolin-4-yl)-4H-1,2,4-triazole-3-thiol
CAS No: 70059-80-2 Catalog No: AG0064O9 MDL No:MFCD04639763
Product Description
Catalog Number:
AG0064O9
Chemical Name:
4-phenyl-5-(2-phenylquinolin-4-yl)-4H-1,2,4-triazole-3-thiol
CAS Number:
70059-80-2
Molecular Formula:
C23H16N4S
Molecular Weight:
380.4649
MDL Number:
MFCD04639763
IUPAC Name:
4-phenyl-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C23H16N4S/c28-23-26-25-22(27(23)17-11-5-2-6-12-17)19-15-21(16-9-3-1-4-10-16)24-20-14-8-7-13-18(19)20/h1-15H,(H,26,28)
InChI Key:
KBPNGURCBJPKSO-UHFFFAOYSA-N
SMILES:
S=c1[nH]nc(n1c1ccccc1)c1cc(nc2c1cccc2)c1ccccc1
Properties
Complexity:
593
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
380.11g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
380.469g/mol
Monoisotopic Mass:
380.11g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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