1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C20H21N5O2S — CID 2508391

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2508391) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 2508391
• Molecular Formula: C20H21N5O2S
• Molecular Weight: 395.49 g/mol
• Exact Mass: 395.14
• IUPAC Name: 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1ccncc1
• InChI: InChI=1S/C20H21N5O2S/c1-5-10-25-19(15-6-8-21-9-7-15)23-24-20(25)28-11-16(27)18-12(2)17(14(4)26)13(3)22-18/h5-9,22H,1,10-11H2,2-4H3
• InChIKey: RYRORMLYNUWPPL-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.49
LogP ≤ 5	3.65
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 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2508391) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1ccncc1.

What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is RYRORMLYNUWPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-5-10-25-19(15-6-8-21-9-7-15)23-24-20(25)28-11-16(27)18-12(2)17(14(4)26)13(3)22-18/h5-9,22H,1,10-11H2,2-4H3.

What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 395.49 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2508391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).