Geometry & MOs

Info

ID:	173444
PubChem CID:	75639293
Reduced:	ClNO4C16H19 (1)
Stoich.:	ABC4D16E19 (1)
Weight, g/mol:	441.102624
ΔH_f, kcal/mol:	-165.98
Dipole, Da:	4.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756475
Charge, e:	0

Chem-info

IUPAC name:

2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CC(C(C1)C(=O)[O-])C2=CC=C(C=C2)Cl

DOS

IR

Vibrations