N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H22N6O2S — CID 24584950

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

N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 24584950) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 24584950
• Molecular Formula: C21H22N6O2S
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.15
• IUPAC Name: N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: C=CCn1cnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1
• InChI: InChI=1S/C21H22N6O2S/c1-5-10-26-13-23-25-21(26)30-12-19(28)24-20-18(11-22)14(2)15(3)27(20)16-6-8-17(29-4)9-7-16/h5-9,13H,1,10,12H2,2-4H3,(H,24,28)
• InChIKey: RYZUVDKBGKBWPI-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 97.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	3.48
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-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 24584950) is N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1cnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1.

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

The InChIKey is RYZUVDKBGKBWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-5-10-26-13-23-25-21(26)30-12-19(28)24-20-18(11-22)14(2)15(3)27(20)16-6-8-17(29-4)9-7-16/h5-9,13H,1,10,12H2,2-4H3,(H,24,28).

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

N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 422.51 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 24584950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).