Geometry & MOs

Info

ID:	252957
PubChem CID:	103115163
Reduced:	O2N5C12H17 (1)
Stoich.:	A2B5C12D17 (1)
Weight, g/mol:	293.148789
ΔH_f, kcal/mol:	-11.99
Dipole, Da:	5.6
IP(EA), eV:	-9.6(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-ethyl-2-hydroxybutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations