2,3-dichloro-N-[1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxopropan-2-yl]benzamide

C20H27Cl2N5O2S — CID 55842635

About 2,3-dichloro-N-[1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxopropan-2-yl]benzamide

2,3-dichloro-N-[1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxopropan-2-yl]benzamide (PubChem CID 55842635) has the molecular formula C20H27Cl2N5O2S and a molecular weight of 472.44 g/mol. Its IUPAC name is 2,3-dichloro-N-[1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,3-dichloro-N-[1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxopropan-2-yl]benzamide
• PubChem CID: 55842635
• Molecular Formula: C20H27Cl2N5O2S
• Molecular Weight: 472.44 g/mol
• Exact Mass: 471.13
• IUPAC Name: 2,3-dichloro-N-[1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxopropan-2-yl]benzamide
• SMILES: CSc1nnc(CCCNC(=O)C(C)NC(=O)c2cccc(Cl)c2Cl)n1CC(C)C
• InChI: InChI=1S/C20H27Cl2N5O2S/c1-12(2)11-27-16(25-26-20(27)30-4)9-6-10-23-18(28)13(3)24-19(29)14-7-5-8-15(21)17(14)22/h5,7-8,12-13H,6,9-11H2,1-4H3,(H,23,28)(H,24,29)
• InChIKey: UTQGTMBQFDUOBH-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.44
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxopropan-2-yl]benzamide?

The IUPAC name of 2,3-dichloro-N-[1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxopropan-2-yl]benzamide (CID 55842635) is 2,3-dichloro-N-[1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 2,3-dichloro-N-[1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 2,3-dichloro-N-[1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxopropan-2-yl]benzamide is CSc1nnc(CCCNC(=O)C(C)NC(=O)c2cccc(Cl)c2Cl)n1CC(C)C.

What is the InChIKey of 2,3-dichloro-N-[1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxopropan-2-yl]benzamide?

The InChIKey is UTQGTMBQFDUOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N5O2S/c1-12(2)11-27-16(25-26-20(27)30-4)9-6-10-23-18(28)13(3)24-19(29)14-7-5-8-15(21)17(14)22/h5,7-8,12-13H,6,9-11H2,1-4H3,(H,23,28)(H,24,29).

What are the key properties of 2,3-dichloro-N-[1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxopropan-2-yl]benzamide?

2,3-dichloro-N-[1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxopropan-2-yl]benzamide has a molecular weight of 472.44 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dichloro-N-[1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 55842635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).