Geometry & MOs

Info

ID:	301379
PubChem CID:	123080638
Reduced:	ClOSN4C28H37 (1)
Stoich.:	ABCD4E28F37 (1)
Weight, g/mol:	442.15941
ΔH_f, kcal/mol:	32.12
Dipole, Da:	2.63
IP(EA), eV:	-8.91(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-butyl-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-propoxyphenyl)methanimine

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1NC=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations