4-[[2-methoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]methyl]benzonitrile

C20H17N5O3 — CID 137094201

About 4-[[2-methoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]methyl]benzonitrile

4-[[2-methoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]methyl]benzonitrile (PubChem CID 137094201) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 4-[[2-methoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[2-methoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]methyl]benzonitrile
• PubChem CID: 137094201
• Molecular Formula: C20H17N5O3
• Molecular Weight: 375.39 g/mol
• Exact Mass: 375.13
• IUPAC Name: 4-[[2-methoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]methyl]benzonitrile
• SMILES: COc1cc([C@@H]2CC(=O)Nc3ncnn32)ccc1OCc1ccc(C#N)cc1
• InChI: InChI=1S/C20H17N5O3/c1-27-18-8-15(16-9-19(26)24-20-22-12-23-25(16)20)6-7-17(18)28-11-14-4-2-13(10-21)3-5-14/h2-8,12,16H,9,11H2,1H3,(H,22,23,24,26)/t16-/m0/s1
• InChIKey: XKNQRKYVRWBNBT-INIZCTEOSA-N
• XLogP: 2.67
• TPSA: 102.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.39
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]methyl]benzonitrile?

The IUPAC name of 4-[[2-methoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]methyl]benzonitrile (CID 137094201) is 4-[[2-methoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 4-[[2-methoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 4-[[2-methoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]methyl]benzonitrile is COc1cc([C@@H]2CC(=O)Nc3ncnn32)ccc1OCc1ccc(C#N)cc1.

What is the InChIKey of 4-[[2-methoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]methyl]benzonitrile?

The InChIKey is XKNQRKYVRWBNBT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-27-18-8-15(16-9-19(26)24-20-22-12-23-25(16)20)6-7-17(18)28-11-14-4-2-13(10-21)3-5-14/h2-8,12,16H,9,11H2,1H3,(H,22,23,24,26)/t16-/m0/s1.

What are the key properties of 4-[[2-methoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]methyl]benzonitrile?

4-[[2-methoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]methyl]benzonitrile has a molecular weight of 375.39 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-methoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 137094201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).