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126016-37-3 | 3H-1,2,4-Triazole-3-thione, 5-(5-chloro-3-methyl-1H-indol-2-yl)-2,4-dihydro-4-phenyl-
CAS No: 126016-37-3 Catalog No: AG000QRO MDL No:
Product Description
Catalog Number:
AG000QRO
Chemical Name:
3H-1,2,4-Triazole-3-thione, 5-(5-chloro-3-methyl-1H-indol-2-yl)-2,4-dihydro-4-phenyl-
CAS Number:
126016-37-3
Molecular Formula:
C17H13ClN4S
Molecular Weight:
340.8299
IUPAC Name:
3-(5-chloro-3-methyl-1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C17H13ClN4S/c1-10-13-9-11(18)7-8-14(13)19-15(10)16-20-21-17(23)22(16)12-5-3-2-4-6-12/h2-9,19H,1H3,(H,21,23)
InChI Key:
ATWSTLHCGGSGAR-UHFFFAOYSA-N
SMILES:
Clc1ccc2c(c1)c(C)c([nH]2)c1n[nH]c(=S)n1c1ccccc1
Properties
Complexity:
505
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
340.055g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
340.829g/mol
Monoisotopic Mass:
340.055g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
75.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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