Geometry & MOs

Info

ID:	40916
PubChem CID:	8144952
Reduced:	O2S2N4C19H26 (1)
Stoich.:	A2B2C4D19E26 (1)
Weight, g/mol:	349.157246
ΔH_f, kcal/mol:	-34.22
Dipole, Da:	6.41
IP(EA), eV:	-8.21(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[(5,7-dimethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)methyl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1CCN(CC1)CN2C(=S)SC(=N2)NC3=C(C=C(C=C3)C)C

DOS

IR

Vibrations