5-[(5-chloro-2-methoxyanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C20H18ClN5O2 — CID 53044341

About 5-[(5-chloro-2-methoxyanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(5-chloro-2-methoxyanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53044341) has the molecular formula C20H18ClN5O2 and a molecular weight of 395.85 g/mol. Its IUPAC name is 5-[(5-chloro-2-methoxyanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[(5-chloro-2-methoxyanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 53044341
• Molecular Formula: C20H18ClN5O2
• Molecular Weight: 395.85 g/mol
• Exact Mass: 395.11
• IUPAC Name: 5-[(5-chloro-2-methoxyanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• SMILES: COc1ccc(Cl)cc1NCc1cc(=O)n2[nH]c(-c3ccccc3C)nc2n1
• InChI: InChI=1S/C20H18ClN5O2/c1-12-5-3-4-6-15(12)19-24-20-23-14(10-18(27)26(20)25-19)11-22-16-9-13(21)7-8-17(16)28-2/h3-10,22H,11H2,1-2H3,(H,23,24,25)
• InChIKey: WOTOVCDQAZXKCQ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.85
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-methoxyanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 5-[(5-chloro-2-methoxyanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53044341) is 5-[(5-chloro-2-methoxyanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 5-[(5-chloro-2-methoxyanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 5-[(5-chloro-2-methoxyanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COc1ccc(Cl)cc1NCc1cc(=O)n2[nH]c(-c3ccccc3C)nc2n1.

What is the InChIKey of 5-[(5-chloro-2-methoxyanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The InChIKey is WOTOVCDQAZXKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2/c1-12-5-3-4-6-15(12)19-24-20-23-14(10-18(27)26(20)25-19)11-22-16-9-13(21)7-8-17(16)28-2/h3-10,22H,11H2,1-2H3,(H,23,24,25).

What are the key properties of 5-[(5-chloro-2-methoxyanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

5-[(5-chloro-2-methoxyanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 395.85 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-chloro-2-methoxyanilino)methyl]-2-(2-methylphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53044341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).