Geometry & MOs

Info

ID:	227138
PubChem CID:	87560321
Reduced:	ClFSO2N4C22H24 (1)
Stoich.:	ABCD2E4F22G24 (1)
Weight, g/mol:	158.007605
ΔH_f, kcal/mol:	-63.32
Dipole, Da:	4.57
IP(EA), eV:	-9.17(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-nitrotriazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)N2C(=CC(=N2)CN(CC(C)(C)C)C(=O)O)SC3=CN=C(C=C3)Cl)F

DOS

IR

Vibrations