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

C14H14FN5O4S — CID 7590477

IUPAC3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid
SMILESNn1c(SCC(=O)Nc2cccc(F)c2)nnc(CCC(=O)O)c1=O
InChIInChI=1S/C14H14FN5O4S/c15-8-2-1-3-9(6-8)17-11(21)7-25-14-19-18-10(4-5-12(22)23)13(24)20(14)16/h1-3,6H,4-5,7,16H2,(H,17,21)(H,22,23)
InChIKeyWIQPKBMLRVWMEE-UHFFFAOYSA-N
MW367.36 g/mol
LogP0.24
Rot. Bonds7

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

3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 7590477) has the molecular formula C14H14FN5O4S and a molecular weight of 367.36 g/mol. Its IUPAC name is 3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid
PubChem CID7590477
Molecular FormulaC14H14FN5O4S
Molecular Weight367.36 g/mol
Exact Mass367.08
IUPAC Name3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid
SMILESNn1c(SCC(=O)Nc2cccc(F)c2)nnc(CCC(=O)O)c1=O
InChIInChI=1S/C14H14FN5O4S/c15-8-2-1-3-9(6-8)17-11(21)7-25-14-19-18-10(4-5-12(22)23)13(24)20(14)16/h1-3,6H,4-5,7,16H2,(H,17,21)(H,22,23)
InChIKeyWIQPKBMLRVWMEE-UHFFFAOYSA-N
XLogP0.24
TPSA140.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-((4-amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(4-fluorophenyl)acetamide
CID 7196648
3-{5-Oxo-3-[({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]-4,5-dihydro-1,2,4-triazin-6-yl}propanoic acid
CID 135433191
2-((4-amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(2-fluorophenyl)acetamide
CID 7196644
2-((4-amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(2,4-difluorophenyl)acetamide
CID 7196649
3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-oxo-2H-1,2,4-triazin-6-yl]propanoic acid
CID 135465124
3-(5-Oxo-3-((2-oxo-2-(p-tolylamino)ethyl)thio)-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 135506722
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-Chloro-4-fluorophenyl)amino)-2-oxoethyl)thio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 135686458
3-[4-Amino-3-({2-[(3-methylphenyl)amino]-2-oxoethyl}sulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]propanoic acid
CID 2714711
3-(4-Amino-3-((2-((2-chlorophenyl)amino)-2-oxoethyl)thio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 7590483
2-((4-amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(3-fluorophenyl)acetamide
CID 7196646
3-(4-Amino-3-((2-((3-chloro-4-fluorophenyl)amino)-2-oxoethyl)thio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 7590498

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid (CID 7590477) is 3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid is Nn1c(SCC(=O)Nc2cccc(F)c2)nnc(CCC(=O)O)c1=O.
What is the InChIKey of 3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is WIQPKBMLRVWMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O4S/c15-8-2-1-3-9(6-8)17-11(21)7-25-14-19-18-10(4-5-12(22)23)13(24)20(14)16/h1-3,6H,4-5,7,16H2,(H,17,21)(H,22,23).
What are the key properties of 3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 367.36 g/mol, XLogP of 0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 7590477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).