2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide

C23H25ClN4O3S — CID 17307216

About 2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide

2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 17307216) has the molecular formula C23H25ClN4O3S and a molecular weight of 473.00 g/mol. Its IUPAC name is 2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 17307216
• Molecular Formula: C23H25ClN4O3S
• Molecular Weight: 473.00 g/mol
• Exact Mass: 472.13
• IUPAC Name: 2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1C(C)Oc1ccc(Cl)c(C)c1
• InChI: InChI=1S/C23H25ClN4O3S/c1-5-12-28-22(16(3)31-17-10-11-18(24)15(2)13-17)26-27-23(28)32-14-21(29)25-19-8-6-7-9-20(19)30-4/h5-11,13,16H,1,12,14H2,2-4H3,(H,25,29)
• InChIKey: SRTUTPHNMPXQRD-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.00
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 17307216) is 2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?

The canonical SMILES for 2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1C(C)Oc1ccc(Cl)c(C)c1.

What is the InChIKey of 2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?

The InChIKey is SRTUTPHNMPXQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S/c1-5-12-28-22(16(3)31-17-10-11-18(24)15(2)13-17)26-27-23(28)32-14-21(29)25-19-8-6-7-9-20(19)30-4/h5-11,13,16H,1,12,14H2,2-4H3,(H,25,29).

What are the key properties of 2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?

2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 473.00 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 17307216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).