2-(4-tert-butylphenyl)-5-(piperidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride

C21H28ClN5O — CID 146052201

About 2-(4-tert-butylphenyl)-5-(piperidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride

2-(4-tert-butylphenyl)-5-(piperidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride (PubChem CID 146052201) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-(piperidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-5-(piperidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride
• PubChem CID: 146052201
• Molecular Formula: C21H28ClN5O
• Molecular Weight: 401.94 g/mol
• Exact Mass: 401.20
• IUPAC Name: 2-(4-tert-butylphenyl)-5-(piperidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride
• SMILES: CC(C)(C)c1ccc(-c2nc3nc(CN4CCCCC4)cc(=O)n3[nH]2)cc1.Cl
• InChI: InChI=1S/C21H27N5O.ClH/c1-21(2,3)16-9-7-15(8-10-16)19-23-20-22-17(13-18(27)26(20)24-19)14-25-11-5-4-6-12-25;/h7-10,13H,4-6,11-12,14H2,1-3H3,(H,22,23,24);1H
• InChIKey: GGGZVXMVUXTXGX-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.94
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-(piperidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride?

The IUPAC name of 2-(4-tert-butylphenyl)-5-(piperidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride (CID 146052201) is 2-(4-tert-butylphenyl)-5-(piperidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride.

What is the SMILES notation for 2-(4-tert-butylphenyl)-5-(piperidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride?

The canonical SMILES for 2-(4-tert-butylphenyl)-5-(piperidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride is CC(C)(C)c1ccc(-c2nc3nc(CN4CCCCC4)cc(=O)n3[nH]2)cc1.Cl.

What is the InChIKey of 2-(4-tert-butylphenyl)-5-(piperidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride?

The InChIKey is GGGZVXMVUXTXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O.ClH/c1-21(2,3)16-9-7-15(8-10-16)19-23-20-22-17(13-18(27)26(20)24-19)14-25-11-5-4-6-12-25;/h7-10,13H,4-6,11-12,14H2,1-3H3,(H,22,23,24);1H.

What are the key properties of 2-(4-tert-butylphenyl)-5-(piperidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride?

2-(4-tert-butylphenyl)-5-(piperidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride has a molecular weight of 401.94 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-5-(piperidin-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;hydrochloride is sourced from PubChem (CID 146052201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).