Geometry & MOs

Info

ID:	158835
PubChem CID:	56479527
Reduced:	BrO2N5H16C17 (1)
Stoich.:	AB2C5D16E17 (1)
Weight, g/mol:	424.114002
ΔH_f, kcal/mol:	18.62
Dipole, Da:	4.91
IP(EA), eV:	-9.46(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]acetamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(CN2C=NC=N2)NC(=O)CN3C=C(C=CC3=O)Br

DOS

IR

Vibrations