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

C14H12ClFN4O4S — CID 135686458

IUPAC3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C14H12ClFN4O4S/c15-8-5-7(1-2-9(8)16)17-11(21)6-25-14-18-13(24)10(19-20-14)3-4-12(22)23/h1-2,5H,3-4,6H2,(H,17,21)(H,22,23)(H,18,20,24)
InChIKeyVNFZFQJOAOVBAF-UHFFFAOYSA-N
MW386.79 g/mol
LogP1.71
Rot. Bonds7

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

3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 135686458) has the molecular formula C14H12ClFN4O4S and a molecular weight of 386.79 g/mol. Its IUPAC name is 3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID135686458
Molecular FormulaC14H12ClFN4O4S
Molecular Weight386.79 g/mol
Exact Mass386.03
IUPAC Name3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C14H12ClFN4O4S/c15-8-5-7(1-2-9(8)16)17-11(21)6-25-14-18-13(24)10(19-20-14)3-4-12(22)23/h1-2,5H,3-4,6H2,(H,17,21)(H,22,23)(H,18,20,24)
InChIKeyVNFZFQJOAOVBAF-UHFFFAOYSA-N
XLogP1.71
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.79
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (CID 135686458) is 3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is O=C(O)CCc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c1=O.
What is the InChIKey of 3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is VNFZFQJOAOVBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4O4S/c15-8-5-7(1-2-9(8)16)17-11(21)6-25-14-18-13(24)10(19-20-14)3-4-12(22)23/h1-2,5H,3-4,6H2,(H,17,21)(H,22,23)(H,18,20,24).
What are the key properties of 3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 386.79 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 135686458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).