Geometry & MOs

Info

ID:	126754
PubChem CID:	50976836
Reduced:	ClO2N4C10H11 (1)
Stoich.:	AB2C4D10E11 (1)
Weight, g/mol:	357.170194
ΔH_f, kcal/mol:	-22.04
Dipole, Da:	5.9
IP(EA), eV:	-8.81(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-cyclopropyl-2-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]-6-(1,2,4-triazol-4-yl)pyridine

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)N2C(=NNC2=O)CN)Cl

DOS

IR

Vibrations