4-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

C23H25ClN6O4S — CID 126361032

About 4-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

4-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 126361032) has the molecular formula C23H25ClN6O4S and a molecular weight of 517.01 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
• PubChem CID: 126361032
• Molecular Formula: C23H25ClN6O4S
• Molecular Weight: 517.01 g/mol
• Exact Mass: 516.13
• IUPAC Name: 4-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
• SMILES: Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccc(Cl)cc2)C(C)C)n1C
• InChI: InChI=1S/C23H25ClN6O4S/c1-13(2)20(26-22(32)15-6-8-16(24)9-7-15)21-27-28-23(29(21)4)35-12-19(31)25-18-11-17(30(33)34)10-5-14(18)3/h5-11,13,20H,12H2,1-4H3,(H,25,31)(H,26,32)/t20-/m0/s1
• InChIKey: DBNRXBQHTRMRQM-FQEVSTJZSA-N
• XLogP: 4.54
• TPSA: 132.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.01
LogP ≤ 5	4.54
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 4-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?

The IUPAC name of 4-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 126361032) is 4-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

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

The canonical SMILES for 4-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccc(Cl)cc2)C(C)C)n1C.

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

The InChIKey is DBNRXBQHTRMRQM-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25ClN6O4S/c1-13(2)20(26-22(32)15-6-8-16(24)9-7-15)21-27-28-23(29(21)4)35-12-19(31)25-18-11-17(30(33)34)10-5-14(18)3/h5-11,13,20H,12H2,1-4H3,(H,25,31)(H,26,32)/t20-/m0/s1.

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

4-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 517.01 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 126361032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).