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

C23H25Cl2N5O2S — CID 126170608

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

2,4-dichloro-N-[(1R)-1-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide (PubChem CID 126170608) has the molecular formula C23H25Cl2N5O2S and a molecular weight of 506.46 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1R)-1-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(1R)-1-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
• PubChem CID: 126170608
• Molecular Formula: C23H25Cl2N5O2S
• Molecular Weight: 506.46 g/mol
• Exact Mass: 505.11
• IUPAC Name: 2,4-dichloro-N-[(1R)-1-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
• SMILES: Cc1ccc(C)c(NC(=O)CSc2n[nH]c([C@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)c1
• InChI: InChI=1S/C23H25Cl2N5O2S/c1-12(2)20(27-22(32)16-8-7-15(24)10-17(16)25)21-28-23(30-29-21)33-11-19(31)26-18-9-13(3)5-6-14(18)4/h5-10,12,20H,11H2,1-4H3,(H,26,31)(H,27,32)(H,28,29,30)/t20-/m1/s1
• InChIKey: GWOJPGLFRLPADI-HXUWFJFHSA-N
• XLogP: 5.59
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.46
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2,4-dichloro-N-[(1R)-1-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide (CID 126170608) is 2,4-dichloro-N-[(1R)-1-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[(1R)-1-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide is Cc1ccc(C)c(NC(=O)CSc2n[nH]c([C@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)c1.

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

The InChIKey is GWOJPGLFRLPADI-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25Cl2N5O2S/c1-12(2)20(27-22(32)16-8-7-15(24)10-17(16)25)21-28-23(30-29-21)33-11-19(31)26-18-9-13(3)5-6-14(18)4/h5-10,12,20H,11H2,1-4H3,(H,26,31)(H,27,32)(H,28,29,30)/t20-/m1/s1.

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

2,4-dichloro-N-[(1R)-1-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide has a molecular weight of 506.46 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(1R)-1-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126170608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).