Geometry & MOs

Info

ID:	429760
PubChem CID:	135169812
Reduced:	ClF3N8H22C25 (1)
Stoich.:	AB3C8D22E25 (1)
Weight, g/mol:	511.103828
ΔH_f, kcal/mol:	34.13
Dipole, Da:	4.13
IP(EA), eV:	-8.03(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-methylsulfinyl-4-(triazol-2-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CCC1=NN(N=C1)C2=C(C=C(C=N2)NC(=C)/C(=C/N)/C(=NC3=CC=CC4=C3C=CNC4=C)C(F)(F)F)Cl

DOS

IR

Vibrations