1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-chlorophenyl)sulfanyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

2.1.2 InChI

InChI=1S/C13H15ClN4OS/c1-9-15-12(17-16-9)7-18(2)13(19)8-20-11-5-3-10(14)4-6-11/h3-6H,7-8H2,1-2H3,(H,15,16,17)

2.1.3 InChI Key

HWPCFEWCAVEDGN-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Akos013837356

2.3 Create Date

2012-10-23

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₅ClN₄OS
Molecular Weight	310.80 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	87.2
Heavy Atom Count	20
Formal Charge	0
Complexity	325
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

2-(4-chlorophenyl)sulfanyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide