Geometry & MOs

Info

ID:	46837
PubChem CID:	10527752
Reduced:	S2O3N5C21H21 (1)
Stoich.:	A2B3C5D21E21 (1)
Weight, g/mol:	455.362411
ΔH_f, kcal/mol:	-27.22
Dipole, Da:	6.95
IP(EA), eV:	-8.72(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2,6-di(propan-2-yl)phenyl]-3-(2-dodecyl-1,2,4-triazol-3-yl)urea

Drug info:

PubChemData

Smile

CC1=C(OC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC3=C4C5=C(CCCC5)SC4=NC=N3)C

DOS

IR

Vibrations