3-[5-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid

C20H18N4O5S — CID 135760282

IUPAC3-[5-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)[nH]c1=O
InChIInChI=1S/C20H18N4O5S/c25-17(12-30-20-22-19(28)16(23-24-20)10-11-18(26)27)21-13-6-8-15(9-7-13)29-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,21,25)(H,26,27)(H,22,24,28)
InChIKeyBNSCLMOMFLNOOP-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.71
Rot. Bonds9

About 3-[5-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid

3-[5-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 135760282) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is 3-[5-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID135760282
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name3-[5-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)[nH]c1=O
InChIInChI=1S/C20H18N4O5S/c25-17(12-30-20-22-19(28)16(23-24-20)10-11-18(26)27)21-13-6-8-15(9-7-13)29-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,21,25)(H,26,27)(H,22,24,28)
InChIKeyBNSCLMOMFLNOOP-UHFFFAOYSA-N
XLogP2.71
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[5-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[3-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135793989
2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 135996871
3-[5-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135560925
2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide
CID 135686517
N-(4-ethoxyphenyl)-2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135844786
3-[5-oxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135686439
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-phenylacetamide
CID 135441944
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 135498120
N-(4-ethoxyphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135760293
2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 135448826
N-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135561335
3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
CID 135686430

Frequently Asked Questions

What is the IUPAC name of 3-[5-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[5-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid (CID 135760282) is 3-[5-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[5-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[5-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid is O=C(O)CCc1nnc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)[nH]c1=O.
What is the InChIKey of 3-[5-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is BNSCLMOMFLNOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c25-17(12-30-20-22-19(28)16(23-24-20)10-11-18(26)27)21-13-6-8-15(9-7-13)29-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,21,25)(H,26,27)(H,22,24,28).
What are the key properties of 3-[5-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid?
3-[5-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 426.45 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 135760282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).