Geometry & MOs

Info

ID:	173507
PubChem CID:	75647149
Reduced:	ClSN3C15H19 (1)
Stoich.:	ABC3D15E19 (1)
Weight, g/mol:	334.182733
ΔH_f, kcal/mol:	61.82
Dipole, Da:	5.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.911879
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-methylcyclohexyl)methyl]-1-sulfanylidene-5a,6,7,8,9,9a-hexahydro-3aH-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CCCCC(C)CN1C(=NN=C1[S-])C2=CC=C(C=C2)Cl

DOS

IR

Vibrations