N-(4-fluorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide

C23H23FN4OS — CID 46300855

About N-(4-fluorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide

N-(4-fluorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide (PubChem CID 46300855) has the molecular formula C23H23FN4OS and a molecular weight of 422.53 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
• PubChem CID: 46300855
• Molecular Formula: C23H23FN4OS
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.16
• IUPAC Name: N-(4-fluorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
• SMILES: CCC(Sc1nnc2cc(C)c3cc(C)cc(C)c3n12)C(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C23H23FN4OS/c1-5-19(22(29)25-17-8-6-16(24)7-9-17)30-23-27-26-20-12-14(3)18-11-13(2)10-15(4)21(18)28(20)23/h6-12,19H,5H2,1-4H3,(H,25,29)
• InChIKey: ZUUATVMPSUMNDP-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide?

The IUPAC name of N-(4-fluorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide (CID 46300855) is N-(4-fluorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide.

What is the SMILES notation for N-(4-fluorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide?

The canonical SMILES for N-(4-fluorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide is CCC(Sc1nnc2cc(C)c3cc(C)cc(C)c3n12)C(=O)Nc1ccc(F)cc1.

What is the InChIKey of N-(4-fluorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide?

The InChIKey is ZUUATVMPSUMNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4OS/c1-5-19(22(29)25-17-8-6-16(24)7-9-17)30-23-27-26-20-12-14(3)18-11-13(2)10-15(4)21(18)28(20)23/h6-12,19H,5H2,1-4H3,(H,25,29).

What are the key properties of N-(4-fluorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide?

N-(4-fluorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide has a molecular weight of 422.53 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide is sourced from PubChem (CID 46300855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).