N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H20ClN5O3S — CID 55804071

About N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55804071) has the molecular formula C22H20ClN5O3S and a molecular weight of 469.95 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 55804071
• Molecular Formula: C22H20ClN5O3S
• Molecular Weight: 469.95 g/mol
• Exact Mass: 469.10
• IUPAC Name: N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCn1c(SCC(=O)Nc2ccc(=O)n(Cc3ccccc3Cl)c2)nnc1-c1ccco1
• InChI: InChI=1S/C22H20ClN5O3S/c1-2-28-21(18-8-5-11-31-18)25-26-22(28)32-14-19(29)24-16-9-10-20(30)27(13-16)12-15-6-3-4-7-17(15)23/h3-11,13H,2,12,14H2,1H3,(H,24,29)
• InChIKey: OFWLVBGCZSCTRX-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 94.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.95
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55804071) is N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(=O)n(Cc3ccccc3Cl)c2)nnc1-c1ccco1.

What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is OFWLVBGCZSCTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3S/c1-2-28-21(18-8-5-11-31-18)25-26-22(28)32-14-19(29)24-16-9-10-20(30)27(13-16)12-15-6-3-4-7-17(15)23/h3-11,13H,2,12,14H2,1H3,(H,24,29).

What are the key properties of N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 469.95 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55804071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).