Geometry & MOs

Info

ID:	173445
PubChem CID:	75639578
Reduced:	ClSO2N5H20C21 (1)
Stoich.:	ABC2D5E20F21 (1)
Weight, g/mol:	453.139009
ΔH_f, kcal/mol:	33.2
Dipole, Da:	5.66
IP(EA), eV:	-8.65(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NC2=NC(=NN2C(C1C(=O)N)C3=CC=C(C=C3)OC)SCC4=CC=CC=C4Cl

DOS

IR

Vibrations