3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(9-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)-1H-1,2,4-triazol-5-one

C29H28FN3O3 — CID 143589398

About 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(9-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)-1H-1,2,4-triazol-5-one

3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(9-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 143589398) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(9-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(9-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)-1H-1,2,4-triazol-5-one
• PubChem CID: 143589398
• Molecular Formula: C29H28FN3O3
• Molecular Weight: 485.56 g/mol
• Exact Mass: 485.21
• IUPAC Name: 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(9-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)-1H-1,2,4-triazol-5-one
• SMILES: CC(Cc1ccc(F)cc1)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)C=CCCC3C)c(O)cc1O
• InChI: InChI=1S/C29H28FN3O3/c1-17-5-3-4-6-20-14-22(11-12-23(17)20)33-28(31-32-29(33)36)25-15-24(26(34)16-27(25)35)18(2)13-19-7-9-21(30)10-8-19/h4,6-12,14-18,34-35H,3,5,13H2,1-2H3,(H,32,36)
• InChIKey: HFQYPELCKHURME-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 91.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.56
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(9-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)-1H-1,2,4-triazol-5-one?

The IUPAC name of 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(9-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)-1H-1,2,4-triazol-5-one (CID 143589398) is 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(9-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)-1H-1,2,4-triazol-5-one.

What is the SMILES notation for 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(9-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)-1H-1,2,4-triazol-5-one?

The canonical SMILES for 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(9-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)-1H-1,2,4-triazol-5-one is CC(Cc1ccc(F)cc1)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)C=CCCC3C)c(O)cc1O.

What is the InChIKey of 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(9-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)-1H-1,2,4-triazol-5-one?

The InChIKey is HFQYPELCKHURME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-17-5-3-4-6-20-14-22(11-12-23(17)20)33-28(31-32-29(33)36)25-15-24(26(34)16-27(25)35)18(2)13-19-7-9-21(30)10-8-19/h4,6-12,14-18,34-35H,3,5,13H2,1-2H3,(H,32,36).

What are the key properties of 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(9-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)-1H-1,2,4-triazol-5-one?

3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(9-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 485.56 g/mol, XLogP of 6.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(9-methyl-8,9-dihydro-7H-benzo[7]annulen-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 143589398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).