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

C14H13FN5O4S- — CID 7590476

IUPAC3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate
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)/p-1
InChIKeyWIQPKBMLRVWMEE-UHFFFAOYSA-M
MW366.35 g/mol
LogP-1.10
Rot. Bonds7

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

3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate (PubChem CID 7590476) has the molecular formula C14H13FN5O4S- and a molecular weight of 366.35 g/mol. Its IUPAC name is 3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate.

Molecular Properties

Compound Name3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate
PubChem CID7590476
Molecular FormulaC14H13FN5O4S-
Molecular Weight366.35 g/mol
Exact Mass366.07
IUPAC Name3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate
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)/p-1
InChIKeyWIQPKBMLRVWMEE-UHFFFAOYSA-M
XLogP-1.10
TPSA143.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate with MolForge

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Related Compounds

3-[4-amino-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate
CID 7387833
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 7196646
2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 18580767
3-[4-amino-3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid
CID 7590498
3-[4-amino-3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid
CID 7590496
2-[[4-amino-5-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 17048240
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7398151
N-(3-acetamidophenyl)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7397975
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 7398160
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 63315183
2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 7590664
2-[[4-amino-5-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 17049186

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]propanoate?
The IUPAC name of 3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate (CID 7590476) is 3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate.
What is the SMILES notation for 3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate?
The canonical SMILES for 3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate 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]propanoate?
The InChIKey is WIQPKBMLRVWMEE-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate?
3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate has a molecular weight of 366.35 g/mol, XLogP of -1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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]propanoate is sourced from PubChem (CID 7590476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).