Geometry & MOs

Info

ID:	301418
PubChem CID:	123080728
Reduced:	ClSN5C23H24 (1)
Stoich.:	ABC5D23E24 (1)
Weight, g/mol:	423.128445
ΔH_f, kcal/mol:	128.6
Dipole, Da:	1.96
IP(EA), eV:	-9.05(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1N/C=C/2\C(=NC3=CC=CC=C32)C)SCC4=CC(=CC=C4)Cl

DOS

IR

Vibrations