Geometry & MOs

Info

ID:	443460
PubChem CID:	135259109
Reduced:	SN4O4C20H20 (1)
Stoich.:	AB4C4D20E20 (1)
Weight, g/mol:	220.168797
ΔH_f, kcal/mol:	-111.49
Dipole, Da:	1.04
IP(EA), eV:	-9.23(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-(1-methyl-1,2,4-triazol-3-yl)but-3-enyl]piperidine

Drug info:

PubChemData

Smile

CC1=C2C(=O)NC(N2C(=O)C(=C1)CCC3=C4C=C(SC4=NC=N3)C(=O)OC)(C)C

DOS

IR

Vibrations