Geometry & MOs

Info

ID:	301692
PubChem CID:	123092043
Reduced:	SO2Cl3N4H13C18 (1)
Stoich.:	AB2C3D4E13F18 (1)
Weight, g/mol:	366.115047
ΔH_f, kcal/mol:	31.95
Dipole, Da:	5.43
IP(EA), eV:	-9.1(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC(=O)C1=CC=CC(=C1)CSC2=NN=CN2/N=C\C3=C(C=CC(=C3Cl)Cl)Cl

DOS

IR

Vibrations