1-(6-methoxy-2-pyridinyl)-3-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]propan-2-one

C20H22N4O2S — CID 167620113

About 1-(6-methoxy-2-pyridinyl)-3-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]propan-2-one

1-(6-methoxy-2-pyridinyl)-3-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]propan-2-one (PubChem CID 167620113) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-(6-methoxy-2-pyridinyl)-3-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(6-methoxy-2-pyridinyl)-3-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]propan-2-one
• PubChem CID: 167620113
• Molecular Formula: C20H22N4O2S
• Molecular Weight: 382.49 g/mol
• Exact Mass: 382.15
• IUPAC Name: 1-(6-methoxy-2-pyridinyl)-3-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]propan-2-one
• SMILES: COc1cccc(CC(=O)Cc2cccc([C@H](C)Sc3nncn3C)c2)n1
• InChI: InChI=1S/C20H22N4O2S/c1-14(27-20-23-21-13-24(20)2)16-7-4-6-15(10-16)11-18(25)12-17-8-5-9-19(22-17)26-3/h4-10,13-14H,11-12H2,1-3H3/t14-/m0/s1
• InChIKey: MHYYMMDRGOXGAO-AWEZNQCLSA-N
• XLogP: 3.43
• TPSA: 69.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.49
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-2-pyridinyl)-3-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]propan-2-one?

The IUPAC name of 1-(6-methoxy-2-pyridinyl)-3-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]propan-2-one (CID 167620113) is 1-(6-methoxy-2-pyridinyl)-3-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]propan-2-one.

What is the SMILES notation for 1-(6-methoxy-2-pyridinyl)-3-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]propan-2-one?

The canonical SMILES for 1-(6-methoxy-2-pyridinyl)-3-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]propan-2-one is COc1cccc(CC(=O)Cc2cccc([C@H](C)Sc3nncn3C)c2)n1.

What is the InChIKey of 1-(6-methoxy-2-pyridinyl)-3-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]propan-2-one?

The InChIKey is MHYYMMDRGOXGAO-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-14(27-20-23-21-13-24(20)2)16-7-4-6-15(10-16)11-18(25)12-17-8-5-9-19(22-17)26-3/h4-10,13-14H,11-12H2,1-3H3/t14-/m0/s1.

What are the key properties of 1-(6-methoxy-2-pyridinyl)-3-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]propan-2-one?

1-(6-methoxy-2-pyridinyl)-3-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]propan-2-one has a molecular weight of 382.49 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-methoxy-2-pyridinyl)-3-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]propan-2-one is sourced from PubChem (CID 167620113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).