(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one

C17H18N4OS — CID 2086101

About (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one

(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one (PubChem CID 2086101) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one
• PubChem CID: 2086101
• Molecular Formula: C17H18N4OS
• Molecular Weight: 326.43 g/mol
• Exact Mass: 326.12
• IUPAC Name: (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one
• SMILES: Cc1ccc(C(=O)[C@H](C)Sc2nnc3nc(C)cc(C)n23)cc1
• InChI: InChI=1S/C17H18N4OS/c1-10-5-7-14(8-6-10)15(22)13(4)23-17-20-19-16-18-11(2)9-12(3)21(16)17/h5-9,13H,1-4H3/t13-/m0/s1
• InChIKey: ROYGRFUMMRKINX-ZDUSSCGKSA-N
• XLogP: 3.41
• TPSA: 60.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.43
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one?

The IUPAC name of (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one (CID 2086101) is (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one.

What is the SMILES notation for (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one?

The canonical SMILES for (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)[C@H](C)Sc2nnc3nc(C)cc(C)n23)cc1.

What is the InChIKey of (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one?

The InChIKey is ROYGRFUMMRKINX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-10-5-7-14(8-6-10)15(22)13(4)23-17-20-19-16-18-11(2)9-12(3)21(16)17/h5-9,13H,1-4H3/t13-/m0/s1.

What are the key properties of (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one?

(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one has a molecular weight of 326.43 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 2086101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).