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588673-83-0 | 4-methyl-5-(2-phenylquinolin-4-yl)-4H-1,2,4-triazole-3-thiol
CAS No: 588673-83-0 Catalog No: AG00JC2S MDL No:MFCD03423480
Product Description
Catalog Number:
AG00JC2S
Chemical Name:
4-methyl-5-(2-phenylquinolin-4-yl)-4H-1,2,4-triazole-3-thiol
CAS Number:
588673-83-0
Molecular Formula:
C18H14N4S
Molecular Weight:
318.3956
MDL Number:
MFCD03423480
IUPAC Name:
4-methyl-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C18H14N4S/c1-22-17(20-21-18(22)23)14-11-16(12-7-3-2-4-8-12)19-15-10-6-5-9-13(14)15/h2-11H,1H3,(H,21,23)
InChI Key:
PNGGQIIUDMONRB-UHFFFAOYSA-N
SMILES:
Cn1c(S)nnc1c1cc(nc2c1cccc2)c1ccccc1
Properties
Complexity:
485
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.094g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
318.398g/mol
Monoisotopic Mass:
318.094g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
72.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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