N-(5-fluoro-2-methylphenyl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H29FN4O2S — CID 21379605

About N-(5-fluoro-2-methylphenyl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-fluoro-2-methylphenyl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21379605) has the molecular formula C25H29FN4O2S and a molecular weight of 468.60 g/mol. Its IUPAC name is N-(5-fluoro-2-methylphenyl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-fluoro-2-methylphenyl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 21379605
• Molecular Formula: C25H29FN4O2S
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.20
• IUPAC Name: N-(5-fluoro-2-methylphenyl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cc(F)ccc1C
• InChI: InChI=1S/C25H29FN4O2S/c1-6-11-30-23(14-32-22-12-17(4)7-10-20(22)16(2)3)28-29-25(30)33-15-24(31)27-21-13-19(26)9-8-18(21)5/h6-10,12-13,16H,1,11,14-15H2,2-5H3,(H,27,31)
• InChIKey: NQIKPPRBJHPHGQ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methylphenyl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(5-fluoro-2-methylphenyl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21379605) is N-(5-fluoro-2-methylphenyl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(5-fluoro-2-methylphenyl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(5-fluoro-2-methylphenyl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cc(F)ccc1C.

What is the InChIKey of N-(5-fluoro-2-methylphenyl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is NQIKPPRBJHPHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2S/c1-6-11-30-23(14-32-22-12-17(4)7-10-20(22)16(2)3)28-29-25(30)33-15-24(31)27-21-13-19(26)9-8-18(21)5/h6-10,12-13,16H,1,11,14-15H2,2-5H3,(H,27,31).

What are the key properties of N-(5-fluoro-2-methylphenyl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(5-fluoro-2-methylphenyl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 468.60 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-fluoro-2-methylphenyl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21379605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).