Geometry & MOs

Info

ID:	70775
PubChem CID:	48413852
Reduced:	ClOSN6C15H15 (1)
Stoich.:	ABCD6E15F15 (1)
Weight, g/mol:	342.12628
ΔH_f, kcal/mol:	50.21
Dipole, Da:	2.82
IP(EA), eV:	-8.94(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]acetamide

Drug info:

PubChemData

Smile

CC1=C(C=NN1)CNC(=O)CN2C(=NNC2=S)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations