2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

C22H18Cl2N4O3S — CID 2464167

About 2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 2464167) has the molecular formula C22H18Cl2N4O3S and a molecular weight of 489.38 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 2464167
• Molecular Formula: C22H18Cl2N4O3S
• Molecular Weight: 489.38 g/mol
• Exact Mass: 488.05
• IUPAC Name: 2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)NCc3ccco3)n2-c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C22H18Cl2N4O3S/c1-30-16-7-4-14(5-8-16)21-26-27-22(28(21)15-6-9-18(23)19(24)11-15)32-13-20(29)25-12-17-3-2-10-31-17/h2-11H,12-13H2,1H3,(H,25,29)
• InChIKey: XBHGEHQHKQKMSP-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.38
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 2464167) is 2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is COc1ccc(-c2nnc(SCC(=O)NCc3ccco3)n2-c2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of 2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?

The InChIKey is XBHGEHQHKQKMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O3S/c1-30-16-7-4-14(5-8-16)21-26-27-22(28(21)15-6-9-18(23)19(24)11-15)32-13-20(29)25-12-17-3-2-10-31-17/h2-11H,12-13H2,1H3,(H,25,29).

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

2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 489.38 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 2464167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).