Geometry & MOs

Info

ID:	73164
PubChem CID:	48417131
Reduced:	SN5O5C15H17 (1)
Stoich.:	AB5C5D15E17 (1)
Weight, g/mol:	253.071208
ΔH_f, kcal/mol:	-95.92
Dipole, Da:	2.12
IP(EA), eV:	-9.09(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-(2H-benzotriazole-5-carbonyl)pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)S(=O)(=O)NCCC(=O)N2C(=C(C=N2)C#N)N)OC

DOS

IR

Vibrations