2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C24H27Cl2N5O2S — CID 126166077

About 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 126166077) has the molecular formula C24H27Cl2N5O2S and a molecular weight of 520.49 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• PubChem CID: 126166077
• Molecular Formula: C24H27Cl2N5O2S
• Molecular Weight: 520.49 g/mol
• Exact Mass: 519.13
• IUPAC Name: 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• SMILES: CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C
• InChI: InChI=1S/C24H27Cl2N5O2S/c1-5-31-22(21(14(2)3)28-23(33)17-11-10-16(25)12-18(17)26)29-30-24(31)34-13-20(32)27-19-9-7-6-8-15(19)4/h6-12,14,21H,5,13H2,1-4H3,(H,27,32)(H,28,33)/t21-/m1/s1
• InChIKey: UVNZXADMKLUTRE-OAQYLSRUSA-N
• XLogP: 5.77
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 126166077) is 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C.

What is the InChIKey of 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The InChIKey is UVNZXADMKLUTRE-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27Cl2N5O2S/c1-5-31-22(21(14(2)3)28-23(33)17-11-10-16(25)12-18(17)26)29-30-24(31)34-13-20(32)27-19-9-7-6-8-15(19)4/h6-12,14,21H,5,13H2,1-4H3,(H,27,32)(H,28,33)/t21-/m1/s1.

What are the key properties of 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 520.49 g/mol, XLogP of 5.77, 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)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126166077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).