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Home > Quinoline > 851169-54-5
851169-54-5 | 4-(3-methylbutyl)-5-(2-phenylquinolin-4-yl)-4H-1,2,4-triazole-3-thiol
CAS No: 851169-54-5 Catalog No: AG019NV7 MDL No:MFCD06655251
Product Description
Catalog Number:
AG019NV7
Chemical Name:
4-(3-methylbutyl)-5-(2-phenylquinolin-4-yl)-4H-1,2,4-triazole-3-thiol
CAS Number:
851169-54-5
Molecular Formula:
C22H22N4S
Molecular Weight:
374.5019
MDL Number:
MFCD06655251
IUPAC Name:
4-(3-methylbutyl)-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C22H22N4S/c1-15(2)12-13-26-21(24-25-22(26)27)18-14-20(16-8-4-3-5-9-16)23-19-11-7-6-10-17(18)19/h3-11,14-15H,12-13H2,1-2H3,(H,25,27)
InChI Key:
ZREGWIUUMFVZLB-UHFFFAOYSA-N
SMILES:
CC(CCn1c(S)nnc1c1cc(nc2c1cccc2)c1ccccc1)C
Properties
Complexity:
555
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
374.157g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
374.506g/mol
Monoisotopic Mass:
374.157g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
72.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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