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Home > Indoles and Oxindole > 126016-41-9
126016-41-9 | 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(5-methoxy-3-methyl-1H-indol-2-yl)-4-phenyl-
CAS No: 126016-41-9 Catalog No: AG000QRL MDL No:
Product Description
Catalog Number:
AG000QRL
Chemical Name:
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(5-methoxy-3-methyl-1H-indol-2-yl)-4-phenyl-
CAS Number:
126016-41-9
Molecular Formula:
C18H16N4OS
Molecular Weight:
336.4108
IUPAC Name:
3-(5-methoxy-3-methyl-1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C18H16N4OS/c1-11-14-10-13(23-2)8-9-15(14)19-16(11)17-20-21-18(24)22(17)12-6-4-3-5-7-12/h3-10,19H,1-2H3,(H,21,24)
InChI Key:
KVTPUDKWXRTTIP-UHFFFAOYSA-N
SMILES:
COc1ccc2c(c1)c(C)c([nH]2)c1n[nH]c(=S)n1c1ccccc1
Properties
Complexity:
519
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.104g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
336.413g/mol
Monoisotopic Mass:
336.104g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
84.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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