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89440-85-7 | 1H-1,2,4-Triazole, 1-[1-[(4-chlorophenyl)thio]-2-methyl-2-phenylpropyl]-
CAS No: 89440-85-7 Catalog No: AG0043S5 MDL No:
Product Description
Catalog Number:
AG0043S5
Chemical Name:
1H-1,2,4-Triazole, 1-[1-[(4-chlorophenyl)thio]-2-methyl-2-phenylpropyl]-
CAS Number:
89440-85-7
Molecular Formula:
C18H18ClN3S
Molecular Weight:
343.8736
IUPAC Name:
1-[1-(4-chlorophenyl)sulfanyl-2-methyl-2-phenylpropyl]-1,2,4-triazole
InChI:
InChI=1S/C18H18ClN3S/c1-18(2,14-6-4-3-5-7-14)17(22-13-20-12-21-22)23-16-10-8-15(19)9-11-16/h3-13,17H,1-2H3
InChI Key:
KQURFWASPMFNIM-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)SC(C(c1ccccc1)(C)C)n1cncn1
Properties
Complexity:
365
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
343.091g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
343.873g/mol
Monoisotopic Mass:
343.091g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
56A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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