N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide

C20H18FN5O3S — CID 135969857

IUPACN-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc(F)c2)[nH]c1=O
InChIInChI=1S/C20H18FN5O3S/c1-2-16(27)23-15-9-4-3-8-14(15)18-19(29)24-20(26-25-18)30-11-17(28)22-13-7-5-6-12(21)10-13/h3-10H,2,11H2,1H3,(H,22,28)(H,23,27)(H,24,26,29)
InChIKeyHUYCBKSFQZVVSD-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.05
Rot. Bonds7

About N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide

N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide (PubChem CID 135969857) has the molecular formula C20H18FN5O3S and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide
PubChem CID135969857
Molecular FormulaC20H18FN5O3S
Molecular Weight427.46 g/mol
Exact Mass427.11
IUPAC NameN-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc(F)c2)[nH]c1=O
InChIInChI=1S/C20H18FN5O3S/c1-2-16(27)23-15-9-4-3-8-14(15)18-19(29)24-20(26-25-18)30-11-17(28)22-13-7-5-6-12(21)10-13/h3-10H,2,11H2,1H3,(H,22,28)(H,23,27)(H,24,26,29)
InChIKeyHUYCBKSFQZVVSD-UHFFFAOYSA-N
XLogP3.05
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135969848
2-methyl-N-[2-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide
CID 135969591
N-[2-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide
CID 135969602
2-[[6-(2-acetamido-5-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide
CID 135969866
(2R)-N-(3-ethylphenyl)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide
CID 136919278
(2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-phenylbutanamide
CID 136919276
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
N-[2-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide
CID 135969606
2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 135969820
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 135690523
N-[4-methyl-2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide
CID 135969698

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide?
The IUPAC name of N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide (CID 135969857) is N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide.
What is the SMILES notation for N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide?
The canonical SMILES for N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide is CCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc(F)c2)[nH]c1=O.
What is the InChIKey of N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide?
The InChIKey is HUYCBKSFQZVVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3S/c1-2-16(27)23-15-9-4-3-8-14(15)18-19(29)24-20(26-25-18)30-11-17(28)22-13-7-5-6-12(21)10-13/h3-10H,2,11H2,1H3,(H,22,28)(H,23,27)(H,24,26,29).
What are the key properties of N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide?
N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide has a molecular weight of 427.46 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide is sourced from PubChem (CID 135969857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).