Geometry & MOs

Info

ID:	429661
PubChem CID:	135169711
Reduced:	ClO2N5C8H8 (1)
Stoich.:	AB2C5D8E8 (1)
Weight, g/mol:	559.09174
ΔH_f, kcal/mol:	78.02
Dipole, Da:	7.53
IP(EA), eV:	-9.06(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[5-chloro-6-(triazol-2-yl)pyridin-3-yl]-1-(7-pyrrolidin-1-ylthieno[2,3-c]pyridin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1=NC(=C(C=C1[N+](=O)[O-])Cl)N2NCC=N2

DOS

IR

Vibrations