1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(chloromethyl)-1,2-dihydro-1,2,4-triazol-3-one

2.1.2 InChI

InChI=1S/C3H4ClN3O/c4-1-2-5-3(8)7-6-2/h1H2,(H2,5,6,7,8)

2.1.3 InChI Key

ZLRBJVJEQXBAAI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(C1=NC(=O)NN1)Cl

2.1.5 Isomeric SMILES

C(C1=NC(=O)NN1)Cl

2.2 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₃H₄ClN₃O
Molecular Weight	133.54 g/mol
XLogP3	-0.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	133.0042895 g/mol
Monoisotopic Mass	133.0042895 g/mol
Topological Polar Surface Area	53.5 A^2
Heavy Atom Count	8
Formal Charge	0
Complexity	144
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

3-Chloromethyl-1,2,4-Triazolin-5-One