Geometry & MOs

Info

ID:	348821
PubChem CID:	127274469
Reduced:	SN2O4C21H22 (1)
Stoich.:	AB2C4D21E22 (1)
Weight, g/mol:	396.136845
ΔH_f, kcal/mol:	-110.1
Dipole, Da:	4.85
IP(EA), eV:	-8.87(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-methyl-N-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)N2CCSCC2)NC(=O)C3COC4=CC=CC=C4O3

DOS

IR

Vibrations