Geometry & MOs

Info

ID:	401304
PubChem CID:	135050877
Reduced:	NOH16C21 (1)
Stoich.:	ABC16D21 (1)
Weight, g/mol:	406.106431
ΔH_f, kcal/mol:	85.26
Dipole, Da:	3.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.097698
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(triazole-2-carbonyl)-6-(trifluoromethyl)pyridine-3-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C#[N+]C(C2=CC=CC=C2)C(=O)C3=CC=CC=C3

DOS

IR

Vibrations