5-[[4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenoxy]methyl]pyridine-2-carbonitrile;1-cyclopropyl-2-[5-[4-[[6-(2H-tetrazol-5-yl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanone

C48H39N13O4 — CID 123638571

About 5-[[4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenoxy]methyl]pyridine-2-carbonitrile;1-cyclopropyl-2-[5-[4-[[6-(2H-tetrazol-5-yl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanone

5-[[4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenoxy]methyl]pyridine-2-carbonitrile;1-cyclopropyl-2-[5-[4-[[6-(2H-tetrazol-5-yl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanone (PubChem CID 123638571) has the molecular formula C48H39N13O4 and a molecular weight of 861.93 g/mol. Its IUPAC name is 5-[[4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenoxy]methyl]pyridine-2-carbonitrile;1-cyclopropyl-2-[5-[4-[[6-(2H-tetrazol-5-yl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanone.

Molecular Properties

• Compound Name: 5-[[4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenoxy]methyl]pyridine-2-carbonitrile;1-cyclopropyl-2-[5-[4-[[6-(2H-tetrazol-5-yl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanone
• PubChem CID: 123638571
• Molecular Formula: C48H39N13O4
• Molecular Weight: 861.93 g/mol
• Exact Mass: 861.32
• IUPAC Name: 5-[[4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenoxy]methyl]pyridine-2-carbonitrile;1-cyclopropyl-2-[5-[4-[[6-(2H-tetrazol-5-yl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanone
• SMILES: N#Cc1ccc(COc2ccc(-c3cccc4nc(CC(=O)C5CC5)nn34)cc2)cn1.O=C(Cc1nc2cccc(-c3ccc(OCc4ccc(-c5nn[nH]n5)nc4)cc3)n2n1)C1CC1
• InChI: InChI=1S/C24H20N8O2.C24H19N5O2/c33-21(17-5-6-17)12-22-26-23-3-1-2-20(32(23)29-22)16-7-9-18(10-8-16)34-14-15-4-11-19(25-13-15)24-27-30-31-28-24;25-13-19-9-4-16(14-26-19)15-31-20-10-7-17(8-11-20)21-2-1-3-24-27-23(28-29(21)24)12-22(30)18-5-6-18/h1-4,7-11,13,17H,5-6,12,14H2,(H,27,28,30,31);1-4,7-11,14,18H,5-6,12,15H2
• InChIKey: JKPLQYNIEKNMRL-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 217.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.93
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenoxy]methyl]pyridine-2-carbonitrile;1-cyclopropyl-2-[5-[4-[[6-(2H-tetrazol-5-yl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanone?

The IUPAC name of 5-[[4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenoxy]methyl]pyridine-2-carbonitrile;1-cyclopropyl-2-[5-[4-[[6-(2H-tetrazol-5-yl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanone (CID 123638571) is 5-[[4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenoxy]methyl]pyridine-2-carbonitrile;1-cyclopropyl-2-[5-[4-[[6-(2H-tetrazol-5-yl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanone.

What is the SMILES notation for 5-[[4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenoxy]methyl]pyridine-2-carbonitrile;1-cyclopropyl-2-[5-[4-[[6-(2H-tetrazol-5-yl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanone?

The canonical SMILES for 5-[[4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenoxy]methyl]pyridine-2-carbonitrile;1-cyclopropyl-2-[5-[4-[[6-(2H-tetrazol-5-yl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanone is N#Cc1ccc(COc2ccc(-c3cccc4nc(CC(=O)C5CC5)nn34)cc2)cn1.O=C(Cc1nc2cccc(-c3ccc(OCc4ccc(-c5nn[nH]n5)nc4)cc3)n2n1)C1CC1.

What is the InChIKey of 5-[[4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenoxy]methyl]pyridine-2-carbonitrile;1-cyclopropyl-2-[5-[4-[[6-(2H-tetrazol-5-yl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanone?

The InChIKey is JKPLQYNIEKNMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N8O2.C24H19N5O2/c33-21(17-5-6-17)12-22-26-23-3-1-2-20(32(23)29-22)16-7-9-18(10-8-16)34-14-15-4-11-19(25-13-15)24-27-30-31-28-24;25-13-19-9-4-16(14-26-19)15-31-20-10-7-17(8-11-20)21-2-1-3-24-27-23(28-29(21)24)12-22(30)18-5-6-18/h1-4,7-11,13,17H,5-6,12,14H2,(H,27,28,30,31);1-4,7-11,14,18H,5-6,12,15H2.

What are the key properties of 5-[[4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenoxy]methyl]pyridine-2-carbonitrile;1-cyclopropyl-2-[5-[4-[[6-(2H-tetrazol-5-yl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanone?

5-[[4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenoxy]methyl]pyridine-2-carbonitrile;1-cyclopropyl-2-[5-[4-[[6-(2H-tetrazol-5-yl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanone has a molecular weight of 861.93 g/mol, XLogP of 6.84, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenoxy]methyl]pyridine-2-carbonitrile;1-cyclopropyl-2-[5-[4-[[6-(2H-tetrazol-5-yl)-3-pyridinyl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanone is sourced from PubChem (CID 123638571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).