5-[[2,3-dihydroxypropyl(methyl)amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

C19H20N4O3S — CID 69452008

About 5-[[2,3-dihydroxypropyl(methyl)amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

5-[[2,3-dihydroxypropyl(methyl)amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 69452008) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 5-[[2,3-dihydroxypropyl(methyl)amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

• Compound Name: 5-[[2,3-dihydroxypropyl(methyl)amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
• PubChem CID: 69452008
• Molecular Formula: C19H20N4O3S
• Molecular Weight: 384.46 g/mol
• Exact Mass: 384.13
• IUPAC Name: 5-[[2,3-dihydroxypropyl(methyl)amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
• SMILES: CN(Cc1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12)CC(O)CO
• InChI: InChI=1S/C19H20N4O3S/c1-22(9-15(25)10-24)8-14-7-18-20-21-19(26)23(18)17-6-12(2-3-16(14)17)13-4-5-27-11-13/h2-7,11,15,24-25H,8-10H2,1H3,(H,21,26)
• InChIKey: ONFARRPFKUDECZ-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 93.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.46
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[2,3-dihydroxypropyl(methyl)amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?

The IUPAC name of 5-[[2,3-dihydroxypropyl(methyl)amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 69452008) is 5-[[2,3-dihydroxypropyl(methyl)amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

What is the SMILES notation for 5-[[2,3-dihydroxypropyl(methyl)amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?

The canonical SMILES for 5-[[2,3-dihydroxypropyl(methyl)amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is CN(Cc1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12)CC(O)CO.

What is the InChIKey of 5-[[2,3-dihydroxypropyl(methyl)amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?

The InChIKey is ONFARRPFKUDECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-22(9-15(25)10-24)8-14-7-18-20-21-19(26)23(18)17-6-12(2-3-16(14)17)13-4-5-27-11-13/h2-7,11,15,24-25H,8-10H2,1H3,(H,21,26).

What are the key properties of 5-[[2,3-dihydroxypropyl(methyl)amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?

5-[[2,3-dihydroxypropyl(methyl)amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 384.46 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2,3-dihydroxypropyl(methyl)amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 69452008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).