Geometry & MOs

Info

ID:	449314
PubChem CID:	135297564
Reduced:	ON2C8H13 (2)
Stoich.:	AB2C8D13 (2)
Weight, g/mol:	335.19574
ΔH_f, kcal/mol:	-37.07
Dipole, Da:	2.87
IP(EA), eV:	-9.26(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-tert-butyl-5-[2-[3-(hydroxymethyl)pyrazol-1-yl]-2-methylpropyl]-1,2,4-triazole-3-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)C1=NNC(=C1)CC(C)(C2=NC(=NO2)C(C)(C)C)O

DOS

IR

Vibrations