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

C25H29Cl2N5O2S — CID 126366402

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

2,4-dichloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 126366402) has the molecular formula C25H29Cl2N5O2S and a molecular weight of 534.51 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
• PubChem CID: 126366402
• Molecular Formula: C25H29Cl2N5O2S
• Molecular Weight: 534.51 g/mol
• Exact Mass: 533.14
• IUPAC Name: 2,4-dichloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
• SMILES: CC(C)c1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2C)cc1
• InChI: InChI=1S/C25H29Cl2N5O2S/c1-14(2)16-6-9-18(10-7-16)28-21(33)13-35-25-31-30-23(32(25)5)22(15(3)4)29-24(34)19-11-8-17(26)12-20(19)27/h6-12,14-15,22H,13H2,1-5H3,(H,28,33)(H,29,34)/t22-/m1/s1
• InChIKey: RZEVRQIEJUENBP-JOCHJYFZSA-N
• XLogP: 6.10
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.51
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2,4-dichloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 126366402) is 2,4-dichloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is CC(C)c1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2C)cc1.

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

The InChIKey is RZEVRQIEJUENBP-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29Cl2N5O2S/c1-14(2)16-6-9-18(10-7-16)28-21(33)13-35-25-31-30-23(32(25)5)22(15(3)4)29-24(34)19-11-8-17(26)12-20(19)27/h6-12,14-15,22H,13H2,1-5H3,(H,28,33)(H,29,34)/t22-/m1/s1.

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

2,4-dichloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 534.51 g/mol, XLogP of 6.10, 9 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-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 126366402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).