Geometry & MOs

Info

ID:	141529
PubChem CID:	52890126
Reduced:	SCl2N4O4H16C18 (1)
Stoich.:	AB2C4D4E16F18 (1)
Weight, g/mol:	415.112126
ΔH_f, kcal/mol:	-98.42
Dipole, Da:	2.2
IP(EA), eV:	-8.68(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone

Drug info:

PubChemData

Smile

CC1=NN(C2=C1C=C(S2)C(=O)OCC(=O)NC(=O)NC)CC3=C(C=CC=C3Cl)Cl

DOS

IR

Vibrations