2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-methylphenyl)ethanol

C16H18N4OS — CID 111476195

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-methylphenyl)ethanol

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-methylphenyl)ethanol (PubChem CID 111476195) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-methylphenyl)ethanol.

Molecular Properties

• Compound Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-methylphenyl)ethanol
• PubChem CID: 111476195
• Molecular Formula: C16H18N4OS
• Molecular Weight: 314.41 g/mol
• Exact Mass: 314.12
• IUPAC Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-methylphenyl)ethanol
• SMILES: Cc1ccc(C(O)CSc2nc3nc(C)cc(C)n3n2)cc1
• InChI: InChI=1S/C16H18N4OS/c1-10-4-6-13(7-5-10)14(21)9-22-16-18-15-17-11(2)8-12(3)20(15)19-16/h4-8,14,21H,9H2,1-3H3
• InChIKey: HSBZGYSIFYJLAP-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 63.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.41
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-methylphenyl)ethanol?

The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-methylphenyl)ethanol (CID 111476195) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-methylphenyl)ethanol.

What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-methylphenyl)ethanol?

The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-methylphenyl)ethanol is Cc1ccc(C(O)CSc2nc3nc(C)cc(C)n3n2)cc1.

What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-methylphenyl)ethanol?

The InChIKey is HSBZGYSIFYJLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-10-4-6-13(7-5-10)14(21)9-22-16-18-15-17-11(2)8-12(3)20(15)19-16/h4-8,14,21H,9H2,1-3H3.

What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-methylphenyl)ethanol?

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-methylphenyl)ethanol has a molecular weight of 314.41 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-methylphenyl)ethanol is sourced from PubChem (CID 111476195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).