6-[[5-(1,3-benzodioxol-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2,3-dihydro-1-benzofuran-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2-methoxypyrimidin-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline

C65H47N17O4 — CID 87411680

About 6-[[5-(1,3-benzodioxol-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2,3-dihydro-1-benzofuran-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2-methoxypyrimidin-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline

6-[[5-(1,3-benzodioxol-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2,3-dihydro-1-benzofuran-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2-methoxypyrimidin-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline (PubChem CID 87411680) has the molecular formula C65H47N17O4 and a molecular weight of 1130.21 g/mol. Its IUPAC name is 6-[[5-(1,3-benzodioxol-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2,3-dihydro-1-benzofuran-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2-methoxypyrimidin-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline.

Molecular Properties

• Compound Name: 6-[[5-(1,3-benzodioxol-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2,3-dihydro-1-benzofuran-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2-methoxypyrimidin-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline
• PubChem CID: 87411680
• Molecular Formula: C65H47N17O4
• Molecular Weight: 1130.21 g/mol
• Exact Mass: 1129.40
• IUPAC Name: 6-[[5-(1,3-benzodioxol-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2,3-dihydro-1-benzofuran-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2-methoxypyrimidin-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline
• SMILES: COc1ncc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1.c1cnc2ccc(Cn3nnc4ccc(-c5ccc6c(c5)CCO6)nc43)cc2c1.c1cnc2ccc(Cn3nnc4ccc(-c5ccc6c(c5)OCO6)nc43)cc2c1
• InChI: InChI=1S/C23H17N5O.C22H15N5O2.C20H15N7O/c1-2-16-12-15(3-5-19(16)24-10-1)14-28-23-21(26-27-28)7-6-20(25-23)17-4-8-22-18(13-17)9-11-29-22;1-2-15-10-14(3-5-17(15)23-9-1)12-27-22-19(25-26-27)7-6-18(24-22)16-4-8-20-21(11-16)29-13-28-20;1-28-20-22-10-15(11-23-20)17-6-7-18-19(24-17)27(26-25-18)12-13-4-5-16-14(9-13)3-2-8-21-16/h1-8,10,12-13H,9,11,14H2;1-11H,12-13H2;2-11H,12H2,1H3
• InChIKey: XMXYLFJEWZNELP-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 232.17 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.21
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(1,3-benzodioxol-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2,3-dihydro-1-benzofuran-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2-methoxypyrimidin-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline?

The IUPAC name of 6-[[5-(1,3-benzodioxol-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2,3-dihydro-1-benzofuran-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2-methoxypyrimidin-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline (CID 87411680) is 6-[[5-(1,3-benzodioxol-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2,3-dihydro-1-benzofuran-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2-methoxypyrimidin-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline.

What is the SMILES notation for 6-[[5-(1,3-benzodioxol-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2,3-dihydro-1-benzofuran-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2-methoxypyrimidin-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline?

The canonical SMILES for 6-[[5-(1,3-benzodioxol-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2,3-dihydro-1-benzofuran-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2-methoxypyrimidin-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline is COc1ncc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1.c1cnc2ccc(Cn3nnc4ccc(-c5ccc6c(c5)CCO6)nc43)cc2c1.c1cnc2ccc(Cn3nnc4ccc(-c5ccc6c(c5)OCO6)nc43)cc2c1.

What is the InChIKey of 6-[[5-(1,3-benzodioxol-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2,3-dihydro-1-benzofuran-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2-methoxypyrimidin-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline?

The InChIKey is XMXYLFJEWZNELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O.C22H15N5O2.C20H15N7O/c1-2-16-12-15(3-5-19(16)24-10-1)14-28-23-21(26-27-28)7-6-20(25-23)17-4-8-22-18(13-17)9-11-29-22;1-2-15-10-14(3-5-17(15)23-9-1)12-27-22-19(25-26-27)7-6-18(24-22)16-4-8-20-21(11-16)29-13-28-20;1-28-20-22-10-15(11-23-20)17-6-7-18-19(24-17)27(26-25-18)12-13-4-5-16-14(9-13)3-2-8-21-16/h1-8,10,12-13H,9,11,14H2;1-11H,12-13H2;2-11H,12H2,1H3.

What are the key properties of 6-[[5-(1,3-benzodioxol-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2,3-dihydro-1-benzofuran-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2-methoxypyrimidin-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline?

6-[[5-(1,3-benzodioxol-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2,3-dihydro-1-benzofuran-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2-methoxypyrimidin-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline has a molecular weight of 1130.21 g/mol, XLogP of 10.73, 10 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-(1,3-benzodioxol-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2,3-dihydro-1-benzofuran-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[[5-(2-methoxypyrimidin-5-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline is sourced from PubChem (CID 87411680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).