3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one

C27H28F3N5O3 — CID 135955898

About 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one

3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one (PubChem CID 135955898) has the molecular formula C27H28F3N5O3 and a molecular weight of 527.55 g/mol. Its IUPAC name is 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one
• PubChem CID: 135955898
• Molecular Formula: C27H28F3N5O3
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.21
• IUPAC Name: 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one
• SMILES: CN(C)CCN(C)c1ccc(-n2c(-c3cc(CCc4c(F)cccc4F)c(O)cc3O)n[nH]c2=O)cc1F
• InChI: InChI=1S/C27H28F3N5O3/c1-33(2)11-12-34(3)23-10-8-17(14-22(23)30)35-26(31-32-27(35)38)19-13-16(24(36)15-25(19)37)7-9-18-20(28)5-4-6-21(18)29/h4-6,8,10,13-15,36-37H,7,9,11-12H2,1-3H3,(H,32,38)
• InChIKey: LXVIJBLIULGMKZ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 97.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one?

The IUPAC name of 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one (CID 135955898) is 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one.

What is the SMILES notation for 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one?

The canonical SMILES for 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one is CN(C)CCN(C)c1ccc(-n2c(-c3cc(CCc4c(F)cccc4F)c(O)cc3O)n[nH]c2=O)cc1F.

What is the InChIKey of 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one?

The InChIKey is LXVIJBLIULGMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O3/c1-33(2)11-12-34(3)23-10-8-17(14-22(23)30)35-26(31-32-27(35)38)19-13-16(24(36)15-25(19)37)7-9-18-20(28)5-4-6-21(18)29/h4-6,8,10,13-15,36-37H,7,9,11-12H2,1-3H3,(H,32,38).

What are the key properties of 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one?

3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 527.55 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135955898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).