Geometry & MOs

Info

ID:	301736
PubChem CID:	123093767
Reduced:	SO2N5C25H27 (1)
Stoich.:	AB2C5D25E27 (1)
Weight, g/mol:	428.107375
ΔH_f, kcal/mol:	41.15
Dipole, Da:	8.1
IP(EA), eV:	-8.67(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[4-[(Z)-(3-chlorophenyl)methylideneamino]-5-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=C(N(C3=CC=CC=C32)C)C)SCC4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations