Geometry & MOs

Info

ID:	253494
PubChem CID:	103118789
Reduced:	ON3C6H9 (2)
Stoich.:	AB3C6D9 (2)
Weight, g/mol:	312.110151
ΔH_f, kcal/mol:	-12.17
Dipole, Da:	7.64
IP(EA), eV:	-9.59(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(2-aminoethyl)-1-[(4-chloro-2-ethyl-5-methylpyrazol-3-yl)methyl]triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CCCN1C=NC=C1CN2C(=C(N=N2)C(=O)O)CCN

DOS

IR

Vibrations