2-[4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

C22H20ClN5O2S2 — CID 112786225

About 2-[4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

2-[4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (PubChem CID 112786225) has the molecular formula C22H20ClN5O2S2 and a molecular weight of 486.02 g/mol. Its IUPAC name is 2-[4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 112786225
• Molecular Formula: C22H20ClN5O2S2
• Molecular Weight: 486.02 g/mol
• Exact Mass: 485.07
• IUPAC Name: 2-[4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
• SMILES: COc1ccc(Cl)cc1-c1nc(SCc2csc(CC(=O)Nc3ccc(C)cc3)n2)n[nH]1
• InChI: InChI=1S/C22H20ClN5O2S2/c1-13-3-6-15(7-4-13)24-19(29)10-20-25-16(11-31-20)12-32-22-26-21(27-28-22)17-9-14(23)5-8-18(17)30-2/h3-9,11H,10,12H2,1-2H3,(H,24,29)(H,26,27,28)
• InChIKey: DHTZVCUGBOGJDB-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.02
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (CID 112786225) is 2-[4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is COc1ccc(Cl)cc1-c1nc(SCc2csc(CC(=O)Nc3ccc(C)cc3)n2)n[nH]1.

What is the InChIKey of 2-[4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?

The InChIKey is DHTZVCUGBOGJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2S2/c1-13-3-6-15(7-4-13)24-19(29)10-20-25-16(11-31-20)12-32-22-26-21(27-28-22)17-9-14(23)5-8-18(17)30-2/h3-9,11H,10,12H2,1-2H3,(H,24,29)(H,26,27,28).

What are the key properties of 2-[4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?

2-[4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 486.02 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 112786225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).