Geometry & MOs

Info

ID:	301331
PubChem CID:	123080378
Reduced:	SCl2O2N4H18C19 (1)
Stoich.:	AB2C2D4E18F19 (1)
Weight, g/mol:	395.097145
ΔH_f, kcal/mol:	25.61
Dipole, Da:	5.31
IP(EA), eV:	-8.91(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3-chlorophenyl)methylsulfanyl]-5-ethyl-N-[(Z)-indol-3-ylidenemethyl]-1,2,4-triazol-4-amine

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=C(C(=C(C=C2)OC)O)Cl)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations