Geometry & MOs

Info

ID:	276744
PubChem CID:	103824899
Reduced:	BrNSO2C16H18 (1)
Stoich.:	ABCD2E16F18 (1)
Weight, g/mol:	230.083747
ΔH_f, kcal/mol:	-54.66
Dipole, Da:	3.65
IP(EA), eV:	-9.05(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(3-hydroxypropylsulfanyl)ethyl]-1H-1,2,4-triazole-5-carboxamide

Drug info:

PubChemData

Smile

C1=CC2=C(C=CC(=C2)Br)C=C1C(=O)NCCSCCCO

DOS

IR

Vibrations