1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxo-5-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]pyridine-3-carbonitrile

C21H20N6O4S — CID 136718387

About 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxo-5-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]pyridine-3-carbonitrile

1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxo-5-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]pyridine-3-carbonitrile (PubChem CID 136718387) has the molecular formula C21H20N6O4S and a molecular weight of 452.50 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxo-5-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxo-5-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
• PubChem CID: 136718387
• Molecular Formula: C21H20N6O4S
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.13
• IUPAC Name: 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxo-5-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
• SMILES: Cc1c(/C=N/c2ccc(Cn3cncn3)cc2)c(O)n([C@@H]2CCS(=O)(=O)C2)c(=O)c1C#N
• InChI: InChI=1S/C21H20N6O4S/c1-14-18(8-22)20(28)27(17-6-7-32(30,31)11-17)21(29)19(14)9-24-16-4-2-15(3-5-16)10-26-13-23-12-25-26/h2-5,9,12-13,17,29H,6-7,10-11H2,1H3/b24-9+/t17-/m1/s1
• InChIKey: MGJGRDBSUFLIQW-JBXLXGEISA-N
• XLogP: 1.48
• TPSA: 143.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.50
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxo-5-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?

The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxo-5-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]pyridine-3-carbonitrile (CID 136718387) is 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxo-5-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]pyridine-3-carbonitrile.

What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxo-5-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?

The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxo-5-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]pyridine-3-carbonitrile is Cc1c(/C=N/c2ccc(Cn3cncn3)cc2)c(O)n([C@@H]2CCS(=O)(=O)C2)c(=O)c1C#N.

What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxo-5-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?

The InChIKey is MGJGRDBSUFLIQW-JBXLXGEISA-N. The full InChI is InChI=1S/C21H20N6O4S/c1-14-18(8-22)20(28)27(17-6-7-32(30,31)11-17)21(29)19(14)9-24-16-4-2-15(3-5-16)10-26-13-23-12-25-26/h2-5,9,12-13,17,29H,6-7,10-11H2,1H3/b24-9+/t17-/m1/s1.

What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxo-5-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?

1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxo-5-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]pyridine-3-carbonitrile has a molecular weight of 452.50 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxo-5-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]iminomethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 136718387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).