Geometry & MOs

Info

ID:	29966
PubChem CID:	838611
Reduced:	ClOSN4C12H13 (1)
Stoich.:	ABCD4E12F13 (1)
Weight, g/mol:	282.03421
ΔH_f, kcal/mol:	12.8
Dipole, Da:	4.61
IP(EA), eV:	-8.57(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide

Drug info:

PubChemData

Smile

CCN1C(=NNC1=S)CNC(=O)C2=CC=C(C=C2)Cl

DOS

IR

Vibrations