Geometry & MOs

Info

ID:	252979
PubChem CID:	103115272
Reduced:	O3N5C12H17 (1)
Stoich.:	A3B5C12D17 (1)
Weight, g/mol:	263.138225
ΔH_f, kcal/mol:	-49.21
Dipole, Da:	3.4
IP(EA), eV:	-9.32(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(CN1C(=C(N=N1)C(=O)OC)C2=CN(N=C2)C)O

DOS

IR

Vibrations