Geometry & MOs

Info

ID:	145537
PubChem CID:	53541538
Reduced:	ClFSO2N4H24C26 (1)
Stoich.:	ABCD2E4F24G26 (1)
Weight, g/mol:	225.101445
ΔH_f, kcal/mol:	-58.38
Dipole, Da:	6.23
IP(EA), eV:	-8.73(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(1H-pyrrol-2-yl)-3H-1,2,4-triazol-5-yl]aniline

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)C2CCN(CC2)C3=NC4=C(C(=O)N3CC5=CC=C(C=C5)F)SC=C4)Cl

DOS

IR

Vibrations