3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one

C22H28FN5O3 — CID 135869624

About 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one (PubChem CID 135869624) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one
• PubChem CID: 135869624
• Molecular Formula: C22H28FN5O3
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.22
• IUPAC Name: 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one
• SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N(C)CCN(C)C)c(F)c2)c(O)cc1O
• InChI: InChI=1S/C22H28FN5O3/c1-13(2)15-11-16(20(30)12-19(15)29)21-24-25-22(31)28(21)14-6-7-18(17(23)10-14)27(5)9-8-26(3)4/h6-7,10-13,29-30H,8-9H2,1-5H3,(H,25,31)
• InChIKey: CVWGHGHHMPDCKQ-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 97.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.50
LogP ≤ 5	2.90
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-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one?

The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one (CID 135869624) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one.

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

The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N(C)CCN(C)C)c(F)c2)c(O)cc1O.

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

The InChIKey is CVWGHGHHMPDCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-13(2)15-11-16(20(30)12-19(15)29)21-24-25-22(31)28(21)14-6-7-18(17(23)10-14)27(5)9-8-26(3)4/h6-7,10-13,29-30H,8-9H2,1-5H3,(H,25,31).

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

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 429.50 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135869624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).