Geometry & MOs

Info

ID:	252991
PubChem CID:	103115338
Reduced:	O2N5C14H21 (1)
Stoich.:	A2B5C14D21 (1)
Weight, g/mol:	309.125946
ΔH_f, kcal/mol:	-14.19
Dipole, Da:	7.52
IP(EA), eV:	-9.45(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-(1-methylpyrazol-4-yl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCC(CC)N1C(=C(N=N1)C(=O)OCC)C2=CN(N=C2)C

DOS

IR

Vibrations