Geometry & MOs

Info

ID:	301417
PubChem CID:	123080724
Reduced:	SCl2O2N4C21H22 (1)
Stoich.:	AB2C2D4E21F22 (1)
Weight, g/mol:	437.144095
ΔH_f, kcal/mol:	18.2
Dipole, Da:	6.9
IP(EA), eV:	-8.71(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-butyl-5-[(3-chlorophenyl)methylsulfanyl]-N-[(Z)-(2-methylindol-3-ylidene)methyl]-1,2,4-triazol-4-amine

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=C(C(=C(C=C2)OC)O)Cl)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations