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

C23H21ClN4O3S — CID 3339431

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

N-(5-chloro-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3339431) has the molecular formula C23H21ClN4O3S and a molecular weight of 468.97 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 3339431
• Molecular Formula: C23H21ClN4O3S
• Molecular Weight: 468.97 g/mol
• Exact Mass: 468.10
• IUPAC Name: N-(5-chloro-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1cccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2Cc2ccco2)c1
• InChI: InChI=1S/C23H21ClN4O3S/c1-15-8-9-17(24)12-20(15)25-21(29)14-32-23-27-26-22(16-5-3-6-18(11-16)30-2)28(23)13-19-7-4-10-31-19/h3-12H,13-14H2,1-2H3,(H,25,29)
• InChIKey: OMHKNWUHIBSEJS-UHFFFAOYSA-N
• XLogP: 5.29
• 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	468.97
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3339431) is N-(5-chloro-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2Cc2ccco2)c1.

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

The InChIKey is OMHKNWUHIBSEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3S/c1-15-8-9-17(24)12-20(15)25-21(29)14-32-23-27-26-22(16-5-3-6-18(11-16)30-2)28(23)13-19-7-4-10-31-19/h3-12H,13-14H2,1-2H3,(H,25,29).

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

N-(5-chloro-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 468.97 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3339431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).