3-[4-(4-fluorophenyl)sulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol

C19H14F4N4OS — CID 23380750

About 3-[4-(4-fluorophenyl)sulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol

3-[4-(4-fluorophenyl)sulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol (PubChem CID 23380750) has the molecular formula C19H14F4N4OS and a molecular weight of 422.41 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)sulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[4-(4-fluorophenyl)sulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol
• PubChem CID: 23380750
• Molecular Formula: C19H14F4N4OS
• Molecular Weight: 422.41 g/mol
• Exact Mass: 422.08
• IUPAC Name: 3-[4-(4-fluorophenyl)sulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol
• SMILES: OCCCc1ccc2nc(Sc3ccc(F)cc3)c3nnc(C(F)(F)F)n3c2c1
• InChI: InChI=1S/C19H14F4N4OS/c20-12-4-6-13(7-5-12)29-17-16-25-26-18(19(21,22)23)27(16)15-10-11(2-1-9-28)3-8-14(15)24-17/h3-8,10,28H,1-2,9H2
• InChIKey: QKPLTEWUMPQGLC-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 63.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.41
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)sulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol?

The IUPAC name of 3-[4-(4-fluorophenyl)sulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol (CID 23380750) is 3-[4-(4-fluorophenyl)sulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol.

What is the SMILES notation for 3-[4-(4-fluorophenyl)sulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol?

The canonical SMILES for 3-[4-(4-fluorophenyl)sulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol is OCCCc1ccc2nc(Sc3ccc(F)cc3)c3nnc(C(F)(F)F)n3c2c1.

What is the InChIKey of 3-[4-(4-fluorophenyl)sulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol?

The InChIKey is QKPLTEWUMPQGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N4OS/c20-12-4-6-13(7-5-12)29-17-16-25-26-18(19(21,22)23)27(16)15-10-11(2-1-9-28)3-8-14(15)24-17/h3-8,10,28H,1-2,9H2.

What are the key properties of 3-[4-(4-fluorophenyl)sulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol?

3-[4-(4-fluorophenyl)sulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol has a molecular weight of 422.41 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-fluorophenyl)sulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol is sourced from PubChem (CID 23380750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).