2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide

C26H28ClN5O2S — CID 46753243

About 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide

2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (PubChem CID 46753243) has the molecular formula C26H28ClN5O2S and a molecular weight of 510.06 g/mol. Its IUPAC name is 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
• PubChem CID: 46753243
• Molecular Formula: C26H28ClN5O2S
• Molecular Weight: 510.06 g/mol
• Exact Mass: 509.17
• IUPAC Name: 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1C1CCCN1C(=O)c1ccccc1Cl
• InChI: InChI=1S/C26H28ClN5O2S/c1-3-15-32-24(22-10-7-16-31(22)25(34)20-8-5-6-9-21(20)27)29-30-26(32)35-17-23(33)28-19-13-11-18(4-2)12-14-19/h3,5-6,8-9,11-14,22H,1,4,7,10,15-17H2,2H3,(H,28,33)
• InChIKey: VAUOENKCAPLQQH-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.06
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (CID 46753243) is 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1C1CCCN1C(=O)c1ccccc1Cl.

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

The InChIKey is VAUOENKCAPLQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O2S/c1-3-15-32-24(22-10-7-16-31(22)25(34)20-8-5-6-9-21(20)27)29-30-26(32)35-17-23(33)28-19-13-11-18(4-2)12-14-19/h3,5-6,8-9,11-14,22H,1,4,7,10,15-17H2,2H3,(H,28,33).

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

2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide has a molecular weight of 510.06 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 46753243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).