Geometry & MOs

Info

ID:	120812
PubChem CID:	50745529
Reduced:	ClO2N4H17C22 (1)
Stoich.:	AB2C4D17E22 (1)
Weight, g/mol:	382.119654
ΔH_f, kcal/mol:	44.18
Dipole, Da:	10.61
IP(EA), eV:	-8.72(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(3-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C(=NC(=N2)C(=O)NC3=CC=C(C=C3)Cl)C4=CC=CC=C4

DOS

IR

Vibrations