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

C21H19Cl4N5O2S — CID 126175870

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

2,4-dichloro-N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide (PubChem CID 126175870) has the molecular formula C21H19Cl4N5O2S and a molecular weight of 547.30 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-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-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
• PubChem CID: 126175870
• Molecular Formula: C21H19Cl4N5O2S
• Molecular Weight: 547.30 g/mol
• Exact Mass: 545.00
• IUPAC Name: 2,4-dichloro-N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
• SMILES: CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(SCC(=O)Nc2cccc(Cl)c2Cl)n[nH]1
• InChI: InChI=1S/C21H19Cl4N5O2S/c1-10(2)18(27-20(32)12-7-6-11(22)8-14(12)24)19-28-21(30-29-19)33-9-16(31)26-15-5-3-4-13(23)17(15)25/h3-8,10,18H,9H2,1-2H3,(H,26,31)(H,27,32)(H,28,29,30)/t18-/m1/s1
• InChIKey: QBZYFGHBWZOPBN-GOSISDBHSA-N
• XLogP: 6.28
• 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	547.30
LogP ≤ 5	6.28
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-(2,3-dichloroanilino)-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-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide (CID 126175870) is 2,4-dichloro-N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-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-(2,3-dichloroanilino)-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-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide is CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(SCC(=O)Nc2cccc(Cl)c2Cl)n[nH]1.

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

The InChIKey is QBZYFGHBWZOPBN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19Cl4N5O2S/c1-10(2)18(27-20(32)12-7-6-11(22)8-14(12)24)19-28-21(30-29-19)33-9-16(31)26-15-5-3-4-13(23)17(15)25/h3-8,10,18H,9H2,1-2H3,(H,26,31)(H,27,32)(H,28,29,30)/t18-/m1/s1.

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

2,4-dichloro-N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide has a molecular weight of 547.30 g/mol, XLogP of 6.28, 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-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126175870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).