Geometry & MOs

Info

ID:	251897
PubChem CID:	103107642
Reduced:	ClN2O2C14H21 (1)
Stoich.:	AB2C2D14E21 (1)
Weight, g/mol:	313.01744
ΔH_f, kcal/mol:	-75.0
Dipole, Da:	7.65
IP(EA), eV:	-8.78(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-[(4-bromo-2,5-dimethylpyrazol-3-yl)methyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCN(C)C(=O)C(C)NCC1=CC(=C(C=C1)OC)Cl

DOS

IR

Vibrations