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126016-40-8 | 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(5-methoxy-1H-indol-2-yl)-4-phenyl-
CAS No: 126016-40-8 Catalog No: AG000QRM MDL No:
Product Description
Catalog Number:
AG000QRM
Chemical Name:
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(5-methoxy-1H-indol-2-yl)-4-phenyl-
CAS Number:
126016-40-8
Molecular Formula:
C17H14N4OS
Molecular Weight:
322.3843
IUPAC Name:
3-(5-methoxy-1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C17H14N4OS/c1-22-13-7-8-14-11(9-13)10-15(18-14)16-19-20-17(23)21(16)12-5-3-2-4-6-12/h2-10,18H,1H3,(H,20,23)
InChI Key:
XQASKHPEPNDJKL-UHFFFAOYSA-N
SMILES:
COc1ccc2c(c1)cc([nH]2)c1n[nH]c(=S)n1c1ccccc1
Properties
Complexity:
491
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
322.089g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
322.386g/mol
Monoisotopic Mass:
322.089g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
84.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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