Geometry & MOs

Info

ID:	71648
PubChem CID:	48415155
Reduced:	FOSN2C17H17 (1)
Stoich.:	ABCD2E17F17 (1)
Weight, g/mol:	323.17461
ΔH_f, kcal/mol:	5.97
Dipole, Da:	3.31
IP(EA), eV:	-8.9(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(5-methyl-2-phenyltriazol-4-yl)methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC3=C(C=CC=C3S2)F

DOS

IR

Vibrations