Geometry & MOs

Info

ID:	307815
PubChem CID:	125309537
Reduced:	S2N3O7C22H23 (1)
Stoich.:	A2B3C7D22E23 (1)
Weight, g/mol:	365.094646
ΔH_f, kcal/mol:	-185.37
Dipole, Da:	6.02
IP(EA), eV:	-8.61(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2H-indole

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)S(=O)(=O)[C@H]2C=NC(=NC2=O)SCC(=O)NC3=C(C=CC(=C3)OC)OC

DOS

IR

Vibrations