Geometry & MOs

Info

ID:	178174
PubChem CID:	76290237
Reduced:	O2N4C25H32 (1)
Stoich.:	A2B4C25D32 (1)
Weight, g/mol:	468.157974
ΔH_f, kcal/mol:	-47.05
Dipole, Da:	3.48
IP(EA), eV:	-9.21(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-methoxyphenyl)-5-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]triazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1C(C(=O)NC(N1)C2=CN=CC=C2)CC(=O)N(C)C3CCC(CC3)C4=CC=CC=C4

DOS

IR

Vibrations