3-[(4-tert-butylphenyl)methyl]-5-(1-ethylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one

C22H30N6O3S — CID 135477701

About 3-[(4-tert-butylphenyl)methyl]-5-(1-ethylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one

3-[(4-tert-butylphenyl)methyl]-5-(1-ethylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135477701) has the molecular formula C22H30N6O3S and a molecular weight of 458.59 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]-5-(1-ethylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[(4-tert-butylphenyl)methyl]-5-(1-ethylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 135477701
• Molecular Formula: C22H30N6O3S
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.21
• IUPAC Name: 3-[(4-tert-butylphenyl)methyl]-5-(1-ethylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: CCS(=O)(=O)N1CCCC(c2nc3c(nnn3Cc3ccc(C(C)(C)C)cc3)c(=O)[nH]2)C1
• InChI: InChI=1S/C22H30N6O3S/c1-5-32(30,31)27-12-6-7-16(14-27)19-23-20-18(21(29)24-19)25-26-28(20)13-15-8-10-17(11-9-15)22(2,3)4/h8-11,16H,5-7,12-14H2,1-4H3,(H,23,24,29)
• InChIKey: FWRBFYMTZZFDPG-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl]-5-(1-ethylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 3-[(4-tert-butylphenyl)methyl]-5-(1-ethylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135477701) is 3-[(4-tert-butylphenyl)methyl]-5-(1-ethylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]-5-(1-ethylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]-5-(1-ethylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one is CCS(=O)(=O)N1CCCC(c2nc3c(nnn3Cc3ccc(C(C)(C)C)cc3)c(=O)[nH]2)C1.

What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]-5-(1-ethylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is FWRBFYMTZZFDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3S/c1-5-32(30,31)27-12-6-7-16(14-27)19-23-20-18(21(29)24-19)25-26-28(20)13-15-8-10-17(11-9-15)22(2,3)4/h8-11,16H,5-7,12-14H2,1-4H3,(H,23,24,29).

What are the key properties of 3-[(4-tert-butylphenyl)methyl]-5-(1-ethylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?

3-[(4-tert-butylphenyl)methyl]-5-(1-ethylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 458.59 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-tert-butylphenyl)methyl]-5-(1-ethylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135477701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).