1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone

C21H22N4O2 — CID 7370654

About 1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone

1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone (PubChem CID 7370654) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
• PubChem CID: 7370654
• Molecular Formula: C21H22N4O2
• Molecular Weight: 362.43 g/mol
• Exact Mass: 362.17
• IUPAC Name: 1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
• SMILES: COc1ccccc1[C@@H]1C[C@@H](c2ccc(C)cc2)N(C(C)=O)c2ncnn21
• InChI: InChI=1S/C21H22N4O2/c1-14-8-10-16(11-9-14)18-12-19(17-6-4-5-7-20(17)27-3)25-21(22-13-23-25)24(18)15(2)26/h4-11,13,18-19H,12H2,1-3H3/t18-,19-/m0/s1
• InChIKey: HHITXUBJJKDRFG-OALUTQOASA-N
• XLogP: 3.68
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.43
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?

The IUPAC name of 1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone (CID 7370654) is 1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone.

What is the SMILES notation for 1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?

The canonical SMILES for 1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone is COc1ccccc1[C@@H]1C[C@@H](c2ccc(C)cc2)N(C(C)=O)c2ncnn21.

What is the InChIKey of 1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?

The InChIKey is HHITXUBJJKDRFG-OALUTQOASA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14-8-10-16(11-9-14)18-12-19(17-6-4-5-7-20(17)27-3)25-21(22-13-23-25)24(18)15(2)26/h4-11,13,18-19H,12H2,1-3H3/t18-,19-/m0/s1.

What are the key properties of 1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?

1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone has a molecular weight of 362.43 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone is sourced from PubChem (CID 7370654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).