2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide

C19H16ClN5O2S2 — CID 17269602

About 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide

2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide (PubChem CID 17269602) has the molecular formula C19H16ClN5O2S2 and a molecular weight of 445.96 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
• PubChem CID: 17269602
• Molecular Formula: C19H16ClN5O2S2
• Molecular Weight: 445.96 g/mol
• Exact Mass: 445.04
• IUPAC Name: 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
• SMILES: C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1sccc1C#N
• InChI: InChI=1S/C19H16ClN5O2S2/c1-2-8-25-16(11-27-15-6-4-3-5-14(15)20)23-24-19(25)29-12-17(26)22-18-13(10-21)7-9-28-18/h2-7,9H,1,8,11-12H2,(H,22,26)
• InChIKey: VWPBGDNKYQSCJZ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.96
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide (CID 17269602) is 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide.

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

The canonical SMILES for 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide is C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1sccc1C#N.

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

The InChIKey is VWPBGDNKYQSCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S2/c1-2-8-25-16(11-27-15-6-4-3-5-14(15)20)23-24-19(25)29-12-17(26)22-18-13(10-21)7-9-28-18/h2-7,9H,1,8,11-12H2,(H,22,26).

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

2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide has a molecular weight of 445.96 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide is sourced from PubChem (CID 17269602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).