Geometry & MOs

Info

ID:	252971
PubChem CID:	103115259
Reduced:	O3N6C12H16 (1)
Stoich.:	A3B6C12D16 (1)
Weight, g/mol:	291.169525
ΔH_f, kcal/mol:	-33.69
Dipole, Da:	8.12
IP(EA), eV:	-9.29(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-(2-methylpentyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

CNC(=O)CCN1C(=C(N=N1)C(=O)OC)C2=CN(N=C2)C

DOS

IR

Vibrations