Geometry & MOs

Info

ID:	174997
PubChem CID:	75843657
Reduced:	ClN2O2C22H28 (1)
Stoich.:	AB2C2D22E28 (1)
Weight, g/mol:	439.165582
ΔH_f, kcal/mol:	-42.13
Dipole, Da:	5.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755049
Charge, e:	0

Chem-info

IUPAC name:

7-(4-fluorophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

Drug info:

PubChemData

Smile

C1CC(C[NH+](C1)CC(=O)NCC2=CC=CC=C2Cl)COCC3=CC=CC=C3

DOS

IR

Vibrations