Geometry & MOs

Info

ID:	40201
PubChem CID:	8143744
Reduced:	OSN5C21H22 (1)
Stoich.:	ABC5D21E22 (1)
Weight, g/mol:	391.146681
ΔH_f, kcal/mol:	89.38
Dipole, Da:	11.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.806142
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N4C2=NN(C4=S)C[NH+]5CCCC5

DOS

IR

Vibrations