Geometry & MOs

Info

ID:	134426
PubChem CID:	51694980
Reduced:	SN3O4C22H25 (1)
Stoich.:	AB3C4D22E25 (1)
Weight, g/mol:	269.12766
ΔH_f, kcal/mol:	-76.93
Dipole, Da:	2.34
IP(EA), eV:	-8.79(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7S)-5-methyl-7-(2-methylphenyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

Drug info:

PubChemData

Smile

CC(C)CCNC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)C4=NC5=C(S4)C=CC(=C5)OC)O2

DOS

IR

Vibrations