Geometry & MOs

Info

ID:	192613
PubChem CID:	78291344
Reduced:	NO2C9H10 (2)
Stoich.:	AB2C9D10 (2)
Weight, g/mol:	185.062283
ΔH_f, kcal/mol:	-101.7
Dipole, Da:	1.94
IP(EA), eV:	-8.78(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2-methylbutyl)-5-sulfanylidene-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)NN=CC2=COC3CCCCC3C2=O

DOS

IR

Vibrations