2-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C₁₇H₁₆ClN₃O₄S — CID 118479958

About 2-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118479958) has the molecular formula C₁₇H₁₆ClN₃O₄S and a molecular weight of 393.85 g/mol. Its IUPAC name is 2-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• PubChem CID: 118479958
• Molecular Formula: C₁₇H₁₆ClN₃O₄S
• Molecular Weight: 393.85 g/mol
• Exact Mass: 393.06
• IUPAC Name: 2-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• SMILES: CCCOc1ccc(-c2ccc(-c3nc(SCC(=O)O)n[nH]3)o2)cc1Cl
• InChI: InChI=1S/C17H16ClN3O4S/c1-2-7-24-13-4-3-10(8-11(13)18)12-5-6-14(25-12)16-19-17(21-20-16)26-9-15(22)23/h3-6,8H,2,7,9H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: HKVZZVDYPSTIQJ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 101.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.85
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118479958) is 2-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCOc1ccc(-c2ccc(-c3nc(SCC(=O)O)n[nH]3)o2)cc1Cl.

What is the InChIKey of 2-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The InChIKey is HKVZZVDYPSTIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4S/c1-2-7-24-13-4-3-10(8-11(13)18)12-5-6-14(25-12)16-19-17(21-20-16)26-9-15(22)23/h3-6,8H,2,7,9H2,1H3,(H,22,23)(H,19,20,21).

What are the key properties of 2-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

2-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 393.85 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-(3-chloro-4-propoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118479958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118479958 — identifiers, structure, computed properties (public domain)

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