Geometry & MOs

Info

ID:	73082
PubChem CID:	48416958
Reduced:	BrO3N4H11C13 (1)
Stoich.:	AB3C4D11E13 (1)
Weight, g/mol:	343.118158
ΔH_f, kcal/mol:	-8.69
Dipole, Da:	2.91
IP(EA), eV:	-9.42(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[4-(benzotriazol-1-ylmethyl)benzoyl]pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1Br)OC)C(=O)N2C(=C(C=N2)C#N)N

DOS

IR

Vibrations