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

C21H21N5O2S2 — CID 19632294

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

N-(3-cyanothiophen-2-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19632294) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-cyanothiophen-2-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19632294
• Molecular Formula: C21H21N5O2S2
• Molecular Weight: 439.57 g/mol
• Exact Mass: 439.11
• IUPAC Name: N-(3-cyanothiophen-2-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1sccc1C#N
• InChI: InChI=1S/C21H21N5O2S2/c1-3-10-26-18(13-28-17-7-5-15(4-2)6-8-17)24-25-21(26)30-14-19(27)23-20-16(12-22)9-11-29-20/h3,5-9,11H,1,4,10,13-14H2,2H3,(H,23,27)
• InChIKey: JPIDCVFWFGWEIG-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.57
LogP ≤ 5	4.27
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 N-(3-cyanothiophen-2-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-cyanothiophen-2-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19632294) is N-(3-cyanothiophen-2-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1sccc1C#N.

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

The InChIKey is JPIDCVFWFGWEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c1-3-10-26-18(13-28-17-7-5-15(4-2)6-8-17)24-25-21(26)30-14-19(27)23-20-16(12-22)9-11-29-20/h3,5-9,11H,1,4,10,13-14H2,2H3,(H,23,27).

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

N-(3-cyanothiophen-2-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 439.57 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyanothiophen-2-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19632294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).