dimethyl sulfate;(5S)-3-[4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;4-[4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde

C36H48N8O11S — CID 159750438

About dimethyl sulfate;(5S)-3-[4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;4-[4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde

dimethyl sulfate;(5S)-3-[4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;4-[4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde (PubChem CID 159750438) has the molecular formula C36H48N8O11S and a molecular weight of 800.89 g/mol. Its IUPAC name is dimethyl sulfate;(5S)-3-[4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;4-[4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde.

Molecular Properties

• Compound Name: dimethyl sulfate;(5S)-3-[4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;4-[4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde
• PubChem CID: 159750438
• Molecular Formula: C36H48N8O11S
• Molecular Weight: 800.89 g/mol
• Exact Mass: 800.32
• IUPAC Name: dimethyl sulfate;(5S)-3-[4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;4-[4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde
• SMILES: CC(=O)CC[C@H]1CN(c2ccc(N3C=NN(C)CC3)cc2)C(=O)O1.CC(=O)CC[C@H]1CN(c2ccc(N3C=NN(C=O)CC3)cc2)C(=O)O1.COS(=O)(=O)OC
• InChI: InChI=1S/C17H20N4O4.C17H22N4O3.C2H6O4S/c1-13(23)2-7-16-10-21(17(24)25-16)15-5-3-14(4-6-15)19-8-9-20(12-22)18-11-19;1-13(22)3-8-16-11-21(17(23)24-16)15-6-4-14(5-7-15)20-10-9-19(2)18-12-20;1-5-7(3,4)6-2/h3-6,11-12,16H,2,7-10H2,1H3;4-7,12,16H,3,8-11H2,1-2H3;1-2H3/t2*16-;/m00./s1
• InChIKey: NDOULNQMARATIF-WUBQCMAVSA-N
• XLogP: 3.20
• TPSA: 200.57 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.89
LogP ≤ 5	3.20
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 dimethyl sulfate;(5S)-3-[4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;4-[4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde?

The IUPAC name of dimethyl sulfate;(5S)-3-[4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;4-[4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde (CID 159750438) is dimethyl sulfate;(5S)-3-[4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;4-[4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde.

What is the SMILES notation for dimethyl sulfate;(5S)-3-[4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;4-[4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde?

The canonical SMILES for dimethyl sulfate;(5S)-3-[4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;4-[4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde is CC(=O)CC[C@H]1CN(c2ccc(N3C=NN(C)CC3)cc2)C(=O)O1.CC(=O)CC[C@H]1CN(c2ccc(N3C=NN(C=O)CC3)cc2)C(=O)O1.COS(=O)(=O)OC.

What is the InChIKey of dimethyl sulfate;(5S)-3-[4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;4-[4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde?

The InChIKey is NDOULNQMARATIF-WUBQCMAVSA-N. The full InChI is InChI=1S/C17H20N4O4.C17H22N4O3.C2H6O4S/c1-13(23)2-7-16-10-21(17(24)25-16)15-5-3-14(4-6-15)19-8-9-20(12-22)18-11-19;1-13(22)3-8-16-11-21(17(23)24-16)15-6-4-14(5-7-15)20-10-9-19(2)18-12-20;1-5-7(3,4)6-2/h3-6,11-12,16H,2,7-10H2,1H3;4-7,12,16H,3,8-11H2,1-2H3;1-2H3/t2*16-;/m00./s1.

What are the key properties of dimethyl sulfate;(5S)-3-[4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;4-[4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde?

dimethyl sulfate;(5S)-3-[4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;4-[4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde has a molecular weight of 800.89 g/mol, XLogP of 3.20, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl sulfate;(5S)-3-[4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one;4-[4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde is sourced from PubChem (CID 159750438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).