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588673-84-1 | 4-ethyl-5-(2-phenylquinolin-4-yl)-4H-1,2,4-triazole-3-thiol
CAS No: 588673-84-1 Catalog No: AG00JC2T MDL No:MFCD03423481
Product Description
Catalog Number:
AG00JC2T
Chemical Name:
4-ethyl-5-(2-phenylquinolin-4-yl)-4H-1,2,4-triazole-3-thiol
CAS Number:
588673-84-1
Molecular Formula:
C19H16N4S
Molecular Weight:
332.4221
MDL Number:
MFCD03423481
IUPAC Name:
4-ethyl-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C19H16N4S/c1-2-23-18(21-22-19(23)24)15-12-17(13-8-4-3-5-9-13)20-16-11-7-6-10-14(15)16/h3-12H,2H2,1H3,(H,22,24)
InChI Key:
XBTFCQSPUNFKBO-UHFFFAOYSA-N
SMILES:
CCn1c(S)nnc1c1cc(nc2c1cccc2)c1ccccc1
Properties
Complexity:
500
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
332.11g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
332.425g/mol
Monoisotopic Mass:
332.11g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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