Geometry & MOs

Info

ID:	296716
PubChem CID:	117589900
Reduced:	FN6C21H21 (1)
Stoich.:	AB6C21D21 (1)
Weight, g/mol:	253.132746
ΔH_f, kcal/mol:	101.15
Dipole, Da:	6.18
IP(EA), eV:	-8.78(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2-methylphenyl)-5-pyrrolidin-1-yltriazole-4-carbonitrile

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)N2N=C(C(=N2)N3CCN(CC3)C4=CC=CC=C4F)C#N

DOS

IR

Vibrations