(2R)-N-(2,5-difluorophenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide

C23H23F2N5O3S — CID 136829332

IUPAC(2R)-N-(2,5-difluorophenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide
SMILESCCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](CC)C(=O)Nc2cc(F)ccc2F)[nH]c1=O
InChIInChI=1S/C23H23F2N5O3S/c1-4-18(21(32)27-17-11-13(24)7-8-15(17)25)34-23-28-22(33)20(29-30-23)14-10-12(3)6-9-16(14)26-19(31)5-2/h6-11,18H,4-5H2,1-3H3,(H,26,31)(H,27,32)(H,28,30,33)/t18-/m1/s1
InChIKeyVZDSITKQWGWVKW-GOSISDBHSA-N
MW487.53 g/mol
LogP4.28
Rot. Bonds8

About (2R)-N-(2,5-difluorophenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide

(2R)-N-(2,5-difluorophenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide (PubChem CID 136829332) has the molecular formula C23H23F2N5O3S and a molecular weight of 487.53 g/mol. Its IUPAC name is (2R)-N-(2,5-difluorophenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound Name(2R)-N-(2,5-difluorophenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide
PubChem CID136829332
Molecular FormulaC23H23F2N5O3S
Molecular Weight487.53 g/mol
Exact Mass487.15
IUPAC Name(2R)-N-(2,5-difluorophenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide
SMILESCCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](CC)C(=O)Nc2cc(F)ccc2F)[nH]c1=O
InChIInChI=1S/C23H23F2N5O3S/c1-4-18(21(32)27-17-11-13(24)7-8-15(17)25)34-23-28-22(33)20(29-30-23)14-10-12(3)6-9-16(14)26-19(31)5-2/h6-11,18H,4-5H2,1-3H3,(H,26,31)(H,27,32)(H,28,30,33)/t18-/m1/s1
InChIKeyVZDSITKQWGWVKW-GOSISDBHSA-N
XLogP4.28
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-N-(2,5-difluorophenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide with MolForge

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Related Compounds

(2R)-N-(4-fluorophenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide
CID 136829317
(2S)-N-(4-fluorophenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide
CID 136829316
N-(4-ethoxyphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide
CID 135969659
N-[2-[3-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide
CID 135969885
N-(2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide
CID 135969666
(2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
CID 136777264
(2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-phenylbutanamide
CID 136919276
(2S)-N-(3-chloro-2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide
CID 136829326
(2R)-N-(4-ethylphenyl)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide
CID 136919244
N-[2-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide
CID 135969686
(2R)-N-(3-ethylphenyl)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide
CID 136919278
N-[2-[3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide
CID 136777244

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,5-difluorophenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide?
The IUPAC name of (2R)-N-(2,5-difluorophenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide (CID 136829332) is (2R)-N-(2,5-difluorophenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide.
What is the SMILES notation for (2R)-N-(2,5-difluorophenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide?
The canonical SMILES for (2R)-N-(2,5-difluorophenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide is CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](CC)C(=O)Nc2cc(F)ccc2F)[nH]c1=O.
What is the InChIKey of (2R)-N-(2,5-difluorophenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide?
The InChIKey is VZDSITKQWGWVKW-GOSISDBHSA-N. The full InChI is InChI=1S/C23H23F2N5O3S/c1-4-18(21(32)27-17-11-13(24)7-8-15(17)25)34-23-28-22(33)20(29-30-23)14-10-12(3)6-9-16(14)26-19(31)5-2/h6-11,18H,4-5H2,1-3H3,(H,26,31)(H,27,32)(H,28,30,33)/t18-/m1/s1.
What are the key properties of (2R)-N-(2,5-difluorophenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide?
(2R)-N-(2,5-difluorophenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide has a molecular weight of 487.53 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,5-difluorophenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 136829332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).