Geometry & MOs

Info

ID:	301661
PubChem CID:	123090221
Reduced:	SCl2O4N5C23H25 (1)
Stoich.:	AB2C4D5E23F25 (1)
Weight, g/mol:	457.089472
ΔH_f, kcal/mol:	11.17
Dipole, Da:	9.34
IP(EA), eV:	-8.97(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC(=C(C(=C2)OCC)OCC)[N+](=O)[O-])SCC3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations