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

C24H26Cl2N6O4S — CID 126365471

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

2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide (PubChem CID 126365471) has the molecular formula C24H26Cl2N6O4S and a molecular weight of 565.48 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide
• PubChem CID: 126365471
• Molecular Formula: C24H26Cl2N6O4S
• Molecular Weight: 565.48 g/mol
• Exact Mass: 564.11
• IUPAC Name: 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide
• SMILES: Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc([C@@H](CC(C)C)NC(=O)c2ccc(Cl)cc2Cl)n1C
• InChI: InChI=1S/C24H26Cl2N6O4S/c1-13(2)9-20(28-23(34)17-7-5-15(25)11-18(17)26)22-29-30-24(31(22)4)37-12-21(33)27-19-8-6-16(32(35)36)10-14(19)3/h5-8,10-11,13,20H,9,12H2,1-4H3,(H,27,33)(H,28,34)/t20-/m1/s1
• InChIKey: QCFGQAKYIHANKF-HXUWFJFHSA-N
• XLogP: 5.59
• TPSA: 132.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.48
LogP ≤ 5	5.59
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)-3-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide (CID 126365471) is 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc([C@@H](CC(C)C)NC(=O)c2ccc(Cl)cc2Cl)n1C.

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

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

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

2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide has a molecular weight of 565.48 g/mol, XLogP of 5.59, 10 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)-3-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide is sourced from PubChem (CID 126365471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).