N-(4-phenoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C24H21N5O2S — CID 3604082

About N-(4-phenoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-phenoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 3604082) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-(4-phenoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-phenoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 3604082
• Molecular Formula: C24H21N5O2S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.14
• IUPAC Name: N-(4-phenoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1cccnc1
• InChI: InChI=1S/C24H21N5O2S/c1-2-15-29-23(18-7-6-14-25-16-18)27-28-24(29)32-17-22(30)26-19-10-12-21(13-11-19)31-20-8-4-3-5-9-20/h2-14,16H,1,15,17H2,(H,26,30)
• InChIKey: WIQGSZLRYBLWGP-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	5.05
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 N-(4-phenoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-(4-phenoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 3604082) is N-(4-phenoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(4-phenoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1cccnc1.

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

The InChIKey is WIQGSZLRYBLWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-2-15-29-23(18-7-6-14-25-16-18)27-28-24(29)32-17-22(30)26-19-10-12-21(13-11-19)31-20-8-4-3-5-9-20/h2-14,16H,1,15,17H2,(H,26,30).

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

N-(4-phenoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 443.53 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-phenoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3604082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).