2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)-2,4-dimethylpentan-2-yl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

C29H35ClN4O2S — CID 134603529

About 2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)-2,4-dimethylpentan-2-yl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)-2,4-dimethylpentan-2-yl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (PubChem CID 134603529) has the molecular formula C29H35ClN4O2S and a molecular weight of 539.15 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)-2,4-dimethylpentan-2-yl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)-2,4-dimethylpentan-2-yl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
• PubChem CID: 134603529
• Molecular Formula: C29H35ClN4O2S
• Molecular Weight: 539.15 g/mol
• Exact Mass: 538.22
• IUPAC Name: 2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)-2,4-dimethylpentan-2-yl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
• SMILES: Cc1cc(OC(C)(C)CC(C)(C)Sc2nc(-c3ccc(C(C)(C)C)cc3)nc3cc(=O)[nH]n23)ccc1Cl
• InChI: InChI=1S/C29H35ClN4O2S/c1-18-15-21(13-14-22(18)30)36-28(5,6)17-29(7,8)37-26-32-25(31-23-16-24(35)33-34(23)26)19-9-11-20(12-10-19)27(2,3)4/h9-16H,17H2,1-8H3,(H,33,35)
• InChIKey: ODOMHHCWAKVJLI-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.15
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)-2,4-dimethylpentan-2-yl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?

The IUPAC name of 2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)-2,4-dimethylpentan-2-yl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (CID 134603529) is 2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)-2,4-dimethylpentan-2-yl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.

What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)-2,4-dimethylpentan-2-yl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?

The canonical SMILES for 2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)-2,4-dimethylpentan-2-yl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is Cc1cc(OC(C)(C)CC(C)(C)Sc2nc(-c3ccc(C(C)(C)C)cc3)nc3cc(=O)[nH]n23)ccc1Cl.

What is the InChIKey of 2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)-2,4-dimethylpentan-2-yl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?

The InChIKey is ODOMHHCWAKVJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O2S/c1-18-15-21(13-14-22(18)30)36-28(5,6)17-29(7,8)37-26-32-25(31-23-16-24(35)33-34(23)26)19-9-11-20(12-10-19)27(2,3)4/h9-16H,17H2,1-8H3,(H,33,35).

What are the key properties of 2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)-2,4-dimethylpentan-2-yl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?

2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)-2,4-dimethylpentan-2-yl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one has a molecular weight of 539.15 g/mol, XLogP of 7.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)-2,4-dimethylpentan-2-yl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is sourced from PubChem (CID 134603529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).