N-(2,3-dichlorophenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H21Cl2N5OS — CID 16526599

About N-(2,3-dichlorophenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,3-dichlorophenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16526599) has the molecular formula C24H21Cl2N5OS and a molecular weight of 498.44 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dichlorophenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 16526599
• Molecular Formula: C24H21Cl2N5OS
• Molecular Weight: 498.44 g/mol
• Exact Mass: 497.08
• IUPAC Name: N-(2,3-dichlorophenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CC(C)c1ccccc1-n1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1cccnc1
• InChI: InChI=1S/C24H21Cl2N5OS/c1-15(2)17-8-3-4-11-20(17)31-23(16-7-6-12-27-13-16)29-30-24(31)33-14-21(32)28-19-10-5-9-18(25)22(19)26/h3-13,15H,14H2,1-2H3,(H,28,32)
• InChIKey: QIZVBBJNSSDMOI-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.44
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,3-dichlorophenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16526599) is N-(2,3-dichlorophenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2,3-dichlorophenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2,3-dichlorophenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)c1ccccc1-n1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1cccnc1.

What is the InChIKey of N-(2,3-dichlorophenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is QIZVBBJNSSDMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5OS/c1-15(2)17-8-3-4-11-20(17)31-23(16-7-6-12-27-13-16)29-30-24(31)33-14-21(32)28-19-10-5-9-18(25)22(19)26/h3-13,15H,14H2,1-2H3,(H,28,32).

What are the key properties of N-(2,3-dichlorophenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2,3-dichlorophenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 498.44 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dichlorophenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16526599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).