N-(5-chloro-2-methylphenyl)-2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H28ClN5O2S — CID 46752217

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

N-(5-chloro-2-methylphenyl)-2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 46752217) has the molecular formula C26H28ClN5O2S and a molecular weight of 510.06 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methylphenyl)-2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 46752217
• Molecular Formula: C26H28ClN5O2S
• Molecular Weight: 510.06 g/mol
• Exact Mass: 509.17
• IUPAC Name: N-(5-chloro-2-methylphenyl)-2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1C1CCCN1C(=O)c1cccc(C)c1
• InChI: InChI=1S/C26H28ClN5O2S/c1-4-12-32-24(22-9-6-13-31(22)25(34)19-8-5-7-17(2)14-19)29-30-26(32)35-16-23(33)28-21-15-20(27)11-10-18(21)3/h4-5,7-8,10-11,14-15,22H,1,6,9,12-13,16H2,2-3H3,(H,28,33)
• InChIKey: YWZHFKXZACSNDP-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.06
LogP ≤ 5	5.44
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 N-(5-chloro-2-methylphenyl)-2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 46752217) is N-(5-chloro-2-methylphenyl)-2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1C1CCCN1C(=O)c1cccc(C)c1.

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

The InChIKey is YWZHFKXZACSNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O2S/c1-4-12-32-24(22-9-6-13-31(22)25(34)19-8-5-7-17(2)14-19)29-30-26(32)35-16-23(33)28-21-15-20(27)11-10-18(21)3/h4-5,7-8,10-11,14-15,22H,1,6,9,12-13,16H2,2-3H3,(H,28,33).

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

N-(5-chloro-2-methylphenyl)-2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 510.06 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methylphenyl)-2-[[5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 46752217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).