4-[2-fluoro-4-[2-oxo-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde

C17H17FN6O3S — CID 76734392

IUPAC4-[2-fluoro-4-[2-oxo-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde
SMILESO=CN1CCN(c2ccc(N3CC(CNc4nccs4)OC3=O)cc2F)C=N1
InChIInChI=1S/C17H17FN6O3S/c18-14-7-12(1-2-15(14)22-4-5-23(11-25)21-10-22)24-9-13(27-17(24)26)8-20-16-19-3-6-28-16/h1-3,6-7,10-11,13H,4-5,8-9H2,(H,19,20)
InChIKeyRMPMBSKKYUCROF-UHFFFAOYSA-N
MW404.43 g/mol
LogP1.94
Rot. Bonds6

About 4-[2-fluoro-4-[2-oxo-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde

4-[2-fluoro-4-[2-oxo-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde (PubChem CID 76734392) has the molecular formula C17H17FN6O3S and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-[2-fluoro-4-[2-oxo-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-fluoro-4-[2-oxo-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde
PubChem CID76734392
Molecular FormulaC17H17FN6O3S
Molecular Weight404.43 g/mol
Exact Mass404.11
IUPAC Name4-[2-fluoro-4-[2-oxo-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde
SMILESO=CN1CCN(c2ccc(N3CC(CNc4nccs4)OC3=O)cc2F)C=N1
InChIInChI=1S/C17H17FN6O3S/c18-14-7-12(1-2-15(14)22-4-5-23(11-25)21-10-22)24-9-13(27-17(24)26)8-20-16-19-3-6-28-16/h1-3,6-7,10-11,13H,4-5,8-9H2,(H,19,20)
InChIKeyRMPMBSKKYUCROF-UHFFFAOYSA-N
XLogP1.94
TPSA90.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-fluoro-4-[2-oxo-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde with MolForge

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Related Compounds

methyl N-[[3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 75096338
1-amino-1-ethyl-3-[[(5S)-3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea
CID 89083060
4-[4-[(5S)-5-(4,4-difluoro-3-oxobutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde
CID 58361761
4-[4-[(5S)-5-(4,4-difluoro-3-sulfanylidenebutyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde
CID 58361743
N-[[(5S)-3-[3-fluoro-4-[1-[(5-formylthiophen-3-yl)methyl]-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66548813
N-[[3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 74951064
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(1-prop-2-enyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 143963459
(5S)-3-[4-(1-isocyanocyclopropyl)phenyl]-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-2-one
CID 59120535
N-[[(5S)-3-[3-fluoro-4-[1-[(1-methylimidazol-2-yl)methyl]-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66548797
N-[[3-[4-(1-cyano-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethane
CID 143963499
N-[[3-[3-fluoro-4-(1-methylsulfonyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70902105
O-methyl N-[[(5S)-3-[3-fluoro-4-[1-(2-oxopropanoyl)-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 45139015

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[2-oxo-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde?
The IUPAC name of 4-[2-fluoro-4-[2-oxo-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde (CID 76734392) is 4-[2-fluoro-4-[2-oxo-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-fluoro-4-[2-oxo-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde?
The canonical SMILES for 4-[2-fluoro-4-[2-oxo-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde is O=CN1CCN(c2ccc(N3CC(CNc4nccs4)OC3=O)cc2F)C=N1.
What is the InChIKey of 4-[2-fluoro-4-[2-oxo-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde?
The InChIKey is RMPMBSKKYUCROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O3S/c18-14-7-12(1-2-15(14)22-4-5-23(11-25)21-10-22)24-9-13(27-17(24)26)8-20-16-19-3-6-28-16/h1-3,6-7,10-11,13H,4-5,8-9H2,(H,19,20).
What are the key properties of 4-[2-fluoro-4-[2-oxo-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde?
4-[2-fluoro-4-[2-oxo-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde has a molecular weight of 404.43 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[2-oxo-5-[(1,3-thiazol-2-ylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]-5,6-dihydro-1,2,4-triazine-1-carbaldehyde is sourced from PubChem (CID 76734392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).