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

C14H13BrN4O4S — CID 135465124

IUPAC3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(SCC(=O)Nc2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C14H13BrN4O4S/c15-8-1-3-9(4-2-8)16-11(20)7-24-14-17-13(23)10(18-19-14)5-6-12(21)22/h1-4H,5-7H2,(H,16,20)(H,21,22)(H,17,19,23)
InChIKeyUCVCAHPNPUXPBC-UHFFFAOYSA-N
MW413.25 g/mol
LogP1.68
Rot. Bonds7

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

3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 135465124) has the molecular formula C14H13BrN4O4S and a molecular weight of 413.25 g/mol. Its IUPAC name is 3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID135465124
Molecular FormulaC14H13BrN4O4S
Molecular Weight413.25 g/mol
Exact Mass411.98
IUPAC Name3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(SCC(=O)Nc2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C14H13BrN4O4S/c15-8-1-3-9(4-2-8)16-11(20)7-24-14-17-13(23)10(18-19-14)5-6-12(21)22/h1-4H,5-7H2,(H,16,20)(H,21,22)(H,17,19,23)
InChIKeyUCVCAHPNPUXPBC-UHFFFAOYSA-N
XLogP1.68
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.25
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(4-bromophenyl)-2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135484729
3-(3-((2-((2-Fluorophenyl)amino)-2-oxoethyl)thio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 135686441
3-[3-({2-[(3-Fluorophenyl)amino]-2-oxoethyl}sulfanyl)-5-hydroxy-1,2,4-triazin-6-yl]propanoic acid
CID 135686437
3-[4-Amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate
CID 7590476
3-[4-Amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid
CID 7590477
3-[4-Amino-3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate
CID 7590478
3-[4-Amino-3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid
CID 7590479
3-[4-Amino-3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate
CID 7590491
3-(4-Amino-3-((2-((4-fluorophenyl)amino)-2-oxoethyl)thio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 7590492
3-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
CID 135560914
3-(3-((2-((4-Fluorophenyl)amino)-2-oxoethyl)thio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 135560915
3-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
CID 135686436

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (CID 135465124) is 3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is O=C(O)CCc1nnc(SCC(=O)Nc2ccc(Br)cc2)[nH]c1=O.
What is the InChIKey of 3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is UCVCAHPNPUXPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O4S/c15-8-1-3-9(4-2-8)16-11(20)7-24-14-17-13(23)10(18-19-14)5-6-12(21)22/h1-4H,5-7H2,(H,16,20)(H,21,22)(H,17,19,23).
What are the key properties of 3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 413.25 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 135465124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).