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

C24H26Cl2N6O4S — CID 126357427

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

2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (PubChem CID 126357427) has the molecular formula C24H26Cl2N6O4S and a molecular weight of 565.48 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
• PubChem CID: 126357427
• Molecular Formula: C24H26Cl2N6O4S
• Molecular Weight: 565.48 g/mol
• Exact Mass: 564.11
• IUPAC Name: 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
• SMILES: CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H26Cl2N6O4S/c1-4-31-22(20(11-14(2)3)28-23(34)18-10-5-15(25)12-19(18)26)29-30-24(31)37-13-21(33)27-16-6-8-17(9-7-16)32(35)36/h5-10,12,14,20H,4,11,13H2,1-3H3,(H,27,33)(H,28,34)/t20-/m1/s1
• InChIKey: YOVHNQGCTIPHON-HXUWFJFHSA-N
• XLogP: 5.76
• TPSA: 132.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.48
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (CID 126357427) is 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl.

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

The InChIKey is YOVHNQGCTIPHON-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26Cl2N6O4S/c1-4-31-22(20(11-14(2)3)28-23(34)18-10-5-15(25)12-19(18)26)29-30-24(31)37-13-21(33)27-16-6-8-17(9-7-16)32(35)36/h5-10,12,14,20H,4,11,13H2,1-3H3,(H,27,33)(H,28,34)/t20-/m1/s1.

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

2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide has a molecular weight of 565.48 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is sourced from PubChem (CID 126357427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).