Geometry & MOs

Info

ID:	86177
PubChem CID:	49882383
Reduced:	OS2N4C19H26 (1)
Stoich.:	AB2C4D19E26 (1)
Weight, g/mol:	387.071134
ΔH_f, kcal/mol:	6.12
Dipole, Da:	6.0
IP(EA), eV:	-8.59(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-methyl-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)N2CCC(CC2)C)CSC3=CC=CC=C3

DOS

IR

Vibrations