Geometry & MOs

Info

ID:	252974
PubChem CID:	103115262
Reduced:	O2N5C10H13 (1)
Stoich.:	A2B5C10D13 (1)
Weight, g/mol:	279.133139
ΔH_f, kcal/mol:	8.43
Dipole, Da:	4.67
IP(EA), eV:	-9.49(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations