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

C22H20N6O3S — CID 1071133

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

N-(4-acetamidophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1071133) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-acetamidophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 1071133
• Molecular Formula: C22H20N6O3S
• Molecular Weight: 448.51 g/mol
• Exact Mass: 448.13
• IUPAC Name: N-(4-acetamidophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)cc1
• InChI: InChI=1S/C22H20N6O3S/c1-15(29)24-17-6-8-18(9-7-17)25-20(30)14-32-22-27-26-21(16-4-2-10-23-12-16)28(22)13-19-5-3-11-31-19/h2-12H,13-14H2,1H3,(H,24,29)(H,25,30)
• InChIKey: JQIBQSKQOJZYQW-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 114.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.51
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(4-acetamidophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1071133) is N-(4-acetamidophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(4-acetamidophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)cc1.

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

The InChIKey is JQIBQSKQOJZYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-15(29)24-17-6-8-18(9-7-17)25-20(30)14-32-22-27-26-21(16-4-2-10-23-12-16)28(22)13-19-5-3-11-31-19/h2-12H,13-14H2,1H3,(H,24,29)(H,25,30).

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

N-(4-acetamidophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 448.51 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetamidophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1071133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).