N-(3-chloro-4-methoxyphenyl)-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide

C18H14ClN5O4S — CID 20942609

About N-(3-chloro-4-methoxyphenyl)-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide

N-(3-chloro-4-methoxyphenyl)-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide (PubChem CID 20942609) has the molecular formula C18H14ClN5O4S and a molecular weight of 431.86 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methoxyphenyl)-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide
• PubChem CID: 20942609
• Molecular Formula: C18H14ClN5O4S
• Molecular Weight: 431.86 g/mol
• Exact Mass: 431.05
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide
• SMILES: COc1ccc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n23)cc1Cl
• InChI: InChI=1S/C18H14ClN5O4S/c1-27-12-5-4-10(7-11(12)19)20-16(26)9-29-18-22-17(13-3-2-6-28-13)21-14-8-15(25)23-24(14)18/h2-8H,9H2,1H3,(H,20,26)(H,23,25)
• InChIKey: CVKKEGICTNRPSR-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 114.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.86
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_pyridine_A(1)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide (CID 20942609) is N-(3-chloro-4-methoxyphenyl)-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n23)cc1Cl.

What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide?

The InChIKey is CVKKEGICTNRPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O4S/c1-27-12-5-4-10(7-11(12)19)20-16(26)9-29-18-22-17(13-3-2-6-28-13)21-14-8-15(25)23-24(14)18/h2-8H,9H2,1H3,(H,20,26)(H,23,25).

What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide?

N-(3-chloro-4-methoxyphenyl)-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide has a molecular weight of 431.86 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)-2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 20942609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).