Geometry & MOs

Info

ID:	180222
PubChem CID:	76601824
Reduced:	YN3O6C25H39 (1)
Stoich.:	AB3C6D25E39 (1)
Weight, g/mol:	240.12224
ΔH_f, kcal/mol:	-264.98
Dipole, Da:	10.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.753217
Charge, e:	0

Chem-info

IUPAC name:

1-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1,2,4-triazole-3-carboxamide

Drug info:

PubChemData

Smile

[CH3-].CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)[CH2-])C(=O)O.[Y]

DOS

IR

Vibrations