3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-[2-(methoxymethoxy)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one

C28H28FN3O5 — CID 135955806

About 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-[2-(methoxymethoxy)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one

3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-[2-(methoxymethoxy)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one (PubChem CID 135955806) has the molecular formula C28H28FN3O5 and a molecular weight of 505.55 g/mol. Its IUPAC name is 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-[2-(methoxymethoxy)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-[2-(methoxymethoxy)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one
• PubChem CID: 135955806
• Molecular Formula: C28H28FN3O5
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.20
• IUPAC Name: 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-[2-(methoxymethoxy)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one
• SMILES: COCOC1Cc2ccc(-n3c(-c4cc(C(C)Cc5ccc(F)cc5)c(O)cc4O)n[nH]c3=O)cc2C1
• InChI: InChI=1S/C28H28FN3O5/c1-16(9-17-3-6-20(29)7-4-17)23-13-24(26(34)14-25(23)33)27-30-31-28(35)32(27)21-8-5-18-11-22(37-15-36-2)12-19(18)10-21/h3-8,10,13-14,16,22,33-34H,9,11-12,15H2,1-2H3,(H,31,35)
• InChIKey: BRWPOZVWKIEHLT-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 109.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-[2-(methoxymethoxy)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one?

The IUPAC name of 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-[2-(methoxymethoxy)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one (CID 135955806) is 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-[2-(methoxymethoxy)-2,3-dihydro-1H-inden-5-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-[2-(methoxymethoxy)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one?

The canonical SMILES for 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-[2-(methoxymethoxy)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one is COCOC1Cc2ccc(-n3c(-c4cc(C(C)Cc5ccc(F)cc5)c(O)cc4O)n[nH]c3=O)cc2C1.

What is the InChIKey of 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-[2-(methoxymethoxy)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one?

The InChIKey is BRWPOZVWKIEHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O5/c1-16(9-17-3-6-20(29)7-4-17)23-13-24(26(34)14-25(23)33)27-30-31-28(35)32(27)21-8-5-18-11-22(37-15-36-2)12-19(18)10-21/h3-8,10,13-14,16,22,33-34H,9,11-12,15H2,1-2H3,(H,31,35).

What are the key properties of 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-[2-(methoxymethoxy)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one?

3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-[2-(methoxymethoxy)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 505.55 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-[2-(methoxymethoxy)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135955806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).