2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide

C27H31Cl2N5O2S — CID 126355749

About 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide

2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 126355749) has the molecular formula C27H31Cl2N5O2S and a molecular weight of 560.55 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• PubChem CID: 126355749
• Molecular Formula: C27H31Cl2N5O2S
• Molecular Weight: 560.55 g/mol
• Exact Mass: 559.16
• IUPAC Name: 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C
• InChI: InChI=1S/C27H31Cl2N5O2S/c1-6-13-34-25(24(17(4)5)31-26(36)21-12-9-19(28)14-22(21)29)32-33-27(34)37-15-23(35)30-20-10-7-18(8-11-20)16(2)3/h6-12,14,16-17,24H,1,13,15H2,2-5H3,(H,30,35)(H,31,36)/t24-/m1/s1
• InChIKey: SDRDEFYHFVMBIQ-XMMPIXPASA-N
• XLogP: 6.75
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.55
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
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 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 126355749) is 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide is C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C.

What is the InChIKey of 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

The InChIKey is SDRDEFYHFVMBIQ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31Cl2N5O2S/c1-6-13-34-25(24(17(4)5)31-26(36)21-12-9-19(28)14-22(21)29)32-33-27(34)37-15-23(35)30-20-10-7-18(8-11-20)16(2)3/h6-12,14,16-17,24H,1,13,15H2,2-5H3,(H,30,35)(H,31,36)/t24-/m1/s1.

What are the key properties of 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 560.55 g/mol, XLogP of 6.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 126355749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).