Geometry & MOs

Info

ID:	40203
PubChem CID:	8143746
Reduced:	SN4O4C7H10 (1)
Stoich.:	AB4C4D7E10 (1)
Weight, g/mol:	405.162332
ΔH_f, kcal/mol:	-142.47
Dipole, Da:	4.78
IP(EA), eV:	-9.41(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2,4-dimethylphenyl)-2-(pyrrolidin-1-ylmethyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

C(CO)NC(=O)CSC1=NNC(=O)NC1=O

DOS

IR

Vibrations