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89440-82-4 | 1H-1,2,4-Triazole, 1-[2-(4-chlorophenyl)-1-(phenylthio)ethyl]-
CAS No: 89440-82-4 Catalog No: AG0043S6 MDL No:
Product Description
Catalog Number:
AG0043S6
Chemical Name:
1H-1,2,4-Triazole, 1-[2-(4-chlorophenyl)-1-(phenylthio)ethyl]-
CAS Number:
89440-82-4
Molecular Formula:
C16H14ClN3S
Molecular Weight:
315.8205
IUPAC Name:
1-[2-(4-chlorophenyl)-1-phenylsulfanylethyl]-1,2,4-triazole
InChI:
InChI=1S/C16H14ClN3S/c17-14-8-6-13(7-9-14)10-16(20-12-18-11-19-20)21-15-4-2-1-3-5-15/h1-9,11-12,16H,10H2
InChI Key:
AFZZWZWEKYEDSE-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)CC(n1cncn1)Sc1ccccc1
Properties
Complexity:
304
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.06g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
315.819g/mol
Monoisotopic Mass:
315.06g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
56A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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