2-[4-[[1-[(3,5-difluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid

C24H25F2N3O5S — CID 67548756

About 2-[4-[[1-[(3,5-difluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[[1-[(3,5-difluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 67548756) has the molecular formula C24H25F2N3O5S and a molecular weight of 505.54 g/mol. Its IUPAC name is 2-[4-[[1-[(3,5-difluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[1-[(3,5-difluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid
• PubChem CID: 67548756
• Molecular Formula: C24H25F2N3O5S
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.15
• IUPAC Name: 2-[4-[[1-[(3,5-difluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid
• SMILES: CCCn1c(COC(=O)c2ccc(SC(C)(C)C(=O)O)cc2)nn(Cc2cc(F)cc(F)c2)c1=O
• InChI: InChI=1S/C24H25F2N3O5S/c1-4-9-28-20(27-29(23(28)33)13-15-10-17(25)12-18(26)11-15)14-34-21(30)16-5-7-19(8-6-16)35-24(2,3)22(31)32/h5-8,10-12H,4,9,13-14H2,1-3H3,(H,31,32)
• InChIKey: XWAQMFYBAHSAQZ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 103.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(3,5-difluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid?

The IUPAC name of 2-[4-[[1-[(3,5-difluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid (CID 67548756) is 2-[4-[[1-[(3,5-difluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[[1-[(3,5-difluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[[1-[(3,5-difluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid is CCCn1c(COC(=O)c2ccc(SC(C)(C)C(=O)O)cc2)nn(Cc2cc(F)cc(F)c2)c1=O.

What is the InChIKey of 2-[4-[[1-[(3,5-difluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid?

The InChIKey is XWAQMFYBAHSAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O5S/c1-4-9-28-20(27-29(23(28)33)13-15-10-17(25)12-18(26)11-15)14-34-21(30)16-5-7-19(8-6-16)35-24(2,3)22(31)32/h5-8,10-12H,4,9,13-14H2,1-3H3,(H,31,32).

What are the key properties of 2-[4-[[1-[(3,5-difluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid?

2-[4-[[1-[(3,5-difluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 505.54 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1-[(3,5-difluorophenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 67548756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).