Geometry & MOs

Info

ID:	252967
PubChem CID:	103115231
Reduced:	SO2N5C12H17 (1)
Stoich.:	AB2C5D12E17 (1)
Weight, g/mol:	291.169525
ΔH_f, kcal/mol:	-1.71
Dipole, Da:	4.18
IP(EA), eV:	-8.9(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-hexyl-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCSCCCN1C(=C(N=N1)C(=O)O)C2=CN(N=C2)C

DOS

IR

Vibrations