2-[[5-[3-(4-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C19H25N3O3S — CID 53263733

About 2-[[5-[3-(4-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[3-(4-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 53263733) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-[[5-[3-(4-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[3-(4-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• PubChem CID: 53263733
• Molecular Formula: C19H25N3O3S
• Molecular Weight: 375.49 g/mol
• Exact Mass: 375.16
• IUPAC Name: 2-[[5-[3-(4-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• SMILES: C=CCn1c(CCCOc2ccc(C(C)C)cc2)nnc1SCC(=O)O
• InChI: InChI=1S/C19H25N3O3S/c1-4-11-22-17(20-21-19(22)26-13-18(23)24)6-5-12-25-16-9-7-15(8-10-16)14(2)3/h4,7-10,14H,1,5-6,11-13H2,2-3H3,(H,23,24)
• InChIKey: JHZLUNQUPABDLE-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.49
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(4-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[5-[3-(4-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 53263733) is 2-[[5-[3-(4-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[5-[3-(4-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[5-[3-(4-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is C=CCn1c(CCCOc2ccc(C(C)C)cc2)nnc1SCC(=O)O.

What is the InChIKey of 2-[[5-[3-(4-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The InChIKey is JHZLUNQUPABDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-4-11-22-17(20-21-19(22)26-13-18(23)24)6-5-12-25-16-9-7-15(8-10-16)14(2)3/h4,7-10,14H,1,5-6,11-13H2,2-3H3,(H,23,24).

What are the key properties of 2-[[5-[3-(4-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

2-[[5-[3-(4-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 375.49 g/mol, XLogP of 3.78, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-(4-propan-2-ylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 53263733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).