Geometry & MOs

Info

ID:	71193
PubChem CID:	48414429
Reduced:	O2N3C23H23 (1)
Stoich.:	A2B3C23D23 (1)
Weight, g/mol:	391.146681
ΔH_f, kcal/mol:	30.63
Dipole, Da:	6.58
IP(EA), eV:	-8.51(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CN2C3=CC=CC=C3C(=O)C4=CC=CC=C42

DOS

IR

Vibrations