4-fluoro-N-[4-fluoro-2-(3-methylsulfanyl-5-oxo-3,4-dihydro-2H-1,2,4-triazin-6-yl)phenyl]benzamide

C17H14F2N4O2S — CID 171356702

IUPAC4-fluoro-N-[4-fluoro-2-(3-methylsulfanyl-5-oxo-3,4-dihydro-2H-1,2,4-triazin-6-yl)phenyl]benzamide
SMILESCSC1NN=C(c2cc(F)ccc2NC(=O)c2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C17H14F2N4O2S/c1-26-17-21-16(25)14(22-23-17)12-8-11(19)6-7-13(12)20-15(24)9-2-4-10(18)5-3-9/h2-8,17,23H,1H3,(H,20,24)(H,21,25)
InChIKeyIPVKCCHTKRNULB-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.29
Rot. Bonds4

About 4-fluoro-N-[4-fluoro-2-(3-methylsulfanyl-5-oxo-3,4-dihydro-2H-1,2,4-triazin-6-yl)phenyl]benzamide

4-fluoro-N-[4-fluoro-2-(3-methylsulfanyl-5-oxo-3,4-dihydro-2H-1,2,4-triazin-6-yl)phenyl]benzamide (PubChem CID 171356702) has the molecular formula C17H14F2N4O2S and a molecular weight of 376.39 g/mol. Its IUPAC name is 4-fluoro-N-[4-fluoro-2-(3-methylsulfanyl-5-oxo-3,4-dihydro-2H-1,2,4-triazin-6-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-fluoro-2-(3-methylsulfanyl-5-oxo-3,4-dihydro-2H-1,2,4-triazin-6-yl)phenyl]benzamide
PubChem CID171356702
Molecular FormulaC17H14F2N4O2S
Molecular Weight376.39 g/mol
Exact Mass376.08
IUPAC Name4-fluoro-N-[4-fluoro-2-(3-methylsulfanyl-5-oxo-3,4-dihydro-2H-1,2,4-triazin-6-yl)phenyl]benzamide
SMILESCSC1NN=C(c2cc(F)ccc2NC(=O)c2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C17H14F2N4O2S/c1-26-17-21-16(25)14(22-23-17)12-8-11(19)6-7-13(12)20-15(24)9-2-4-10(18)5-3-9/h2-8,17,23H,1H3,(H,20,24)(H,21,25)
InChIKeyIPVKCCHTKRNULB-UHFFFAOYSA-N
XLogP2.29
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-fluoro-2-(3-methylsulfanyl-5-oxo-3,4-dihydro-2H-1,2,4-triazin-6-yl)phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-fluoro-2-(3-methylsulfanyl-5-oxo-3,4-dihydro-2H-1,2,4-triazin-6-yl)phenyl]benzamide (CID 171356702) is 4-fluoro-N-[4-fluoro-2-(3-methylsulfanyl-5-oxo-3,4-dihydro-2H-1,2,4-triazin-6-yl)phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-fluoro-2-(3-methylsulfanyl-5-oxo-3,4-dihydro-2H-1,2,4-triazin-6-yl)phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-fluoro-2-(3-methylsulfanyl-5-oxo-3,4-dihydro-2H-1,2,4-triazin-6-yl)phenyl]benzamide is CSC1NN=C(c2cc(F)ccc2NC(=O)c2ccc(F)cc2)C(=O)N1.
What is the InChIKey of 4-fluoro-N-[4-fluoro-2-(3-methylsulfanyl-5-oxo-3,4-dihydro-2H-1,2,4-triazin-6-yl)phenyl]benzamide?
The InChIKey is IPVKCCHTKRNULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O2S/c1-26-17-21-16(25)14(22-23-17)12-8-11(19)6-7-13(12)20-15(24)9-2-4-10(18)5-3-9/h2-8,17,23H,1H3,(H,20,24)(H,21,25).
What are the key properties of 4-fluoro-N-[4-fluoro-2-(3-methylsulfanyl-5-oxo-3,4-dihydro-2H-1,2,4-triazin-6-yl)phenyl]benzamide?
4-fluoro-N-[4-fluoro-2-(3-methylsulfanyl-5-oxo-3,4-dihydro-2H-1,2,4-triazin-6-yl)phenyl]benzamide has a molecular weight of 376.39 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-fluoro-2-(3-methylsulfanyl-5-oxo-3,4-dihydro-2H-1,2,4-triazin-6-yl)phenyl]benzamide is sourced from PubChem (CID 171356702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).