2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C26H31Cl2N5O2S — CID 126353375

About 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 126353375) has the molecular formula C26H31Cl2N5O2S and a molecular weight of 548.54 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• PubChem CID: 126353375
• Molecular Formula: C26H31Cl2N5O2S
• Molecular Weight: 548.54 g/mol
• Exact Mass: 547.16
• IUPAC Name: 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• SMILES: CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C
• InChI: InChI=1S/C26H31Cl2N5O2S/c1-6-33-24(23(16(4)5)30-25(35)20-12-9-18(27)13-21(20)28)31-32-26(33)36-14-22(34)29-19-10-7-17(8-11-19)15(2)3/h7-13,15-16,23H,6,14H2,1-5H3,(H,29,34)(H,30,35)/t23-/m0/s1
• InChIKey: PZMNABKQJWJOLG-QHCPKHFHSA-N
• XLogP: 6.59
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.54
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 126353375) is 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is 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-[(1S)-1-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The InChIKey is PZMNABKQJWJOLG-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31Cl2N5O2S/c1-6-33-24(23(16(4)5)30-25(35)20-12-9-18(27)13-21(20)28)31-32-26(33)36-14-22(34)29-19-10-7-17(8-11-19)15(2)3/h7-13,15-16,23H,6,14H2,1-5H3,(H,29,34)(H,30,35)/t23-/m0/s1.

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

2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 548.54 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126353375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).