(5R)-3-[3,5-difluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde

C32H32F4N14O5 — CID 159656862

About (5R)-3-[3,5-difluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde

(5R)-3-[3,5-difluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde (PubChem CID 159656862) has the molecular formula C32H32F4N14O5 and a molecular weight of 768.69 g/mol. Its IUPAC name is (5R)-3-[3,5-difluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde.

Molecular Properties

• Compound Name: (5R)-3-[3,5-difluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde
• PubChem CID: 159656862
• Molecular Formula: C32H32F4N14O5
• Molecular Weight: 768.69 g/mol
• Exact Mass: 768.26
• IUPAC Name: (5R)-3-[3,5-difluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde
• SMILES: CN1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)C=N1.O=CN1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)C=N1
• InChI: InChI=1S/C16H15F2N7O3.C16H17F2N7O2/c17-13-5-11(6-14(18)15(13)22-3-4-24(10-26)20-9-22)25-8-12(28-16(25)27)7-23-2-1-19-21-23;1-22-4-5-23(10-20-22)15-13(17)6-11(7-14(15)18)25-9-12(27-16(25)26)8-24-3-2-19-21-24/h1-2,5-6,9-10,12H,3-4,7-8H2;2-3,6-7,10,12H,4-5,8-9H2,1H3/t2*12-/m00/s1
• InChIKey: MSHBOWYJGGOKGX-ILSZIBLNSA-N
• XLogP: 2.08
• TPSA: 175.25 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.69
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3,5-difluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde?

The IUPAC name of (5R)-3-[3,5-difluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde (CID 159656862) is (5R)-3-[3,5-difluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde.

What is the SMILES notation for (5R)-3-[3,5-difluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde?

The canonical SMILES for (5R)-3-[3,5-difluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde is CN1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)C=N1.O=CN1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)C=N1.

What is the InChIKey of (5R)-3-[3,5-difluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde?

The InChIKey is MSHBOWYJGGOKGX-ILSZIBLNSA-N. The full InChI is InChI=1S/C16H15F2N7O3.C16H17F2N7O2/c17-13-5-11(6-14(18)15(13)22-3-4-24(10-26)20-9-22)25-8-12(28-16(25)27)7-23-2-1-19-21-23;1-22-4-5-23(10-20-22)15-13(17)6-11(7-14(15)18)25-9-12(27-16(25)26)8-24-3-2-19-21-24/h1-2,5-6,9-10,12H,3-4,7-8H2;2-3,6-7,10,12H,4-5,8-9H2,1H3/t2*12-/m00/s1.

What are the key properties of (5R)-3-[3,5-difluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde?

(5R)-3-[3,5-difluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde has a molecular weight of 768.69 g/mol, XLogP of 2.08, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[3,5-difluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde is sourced from PubChem (CID 159656862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).