2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]triazin-3-yl]acetic acid

C14H7ClF3N3O3S — CID 129219791

IUPAC2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]triazin-3-yl]acetic acid
SMILESO=C(O)Cn1nnc2scc(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1=O
InChIInChI=1S/C14H7ClF3N3O3S/c15-9-2-1-6(3-8(9)14(16,17)18)7-5-25-12-11(7)13(24)21(20-19-12)4-10(22)23/h1-3,5H,4H2,(H,22,23)
InChIKeyGNZSKIYFLLFIIH-UHFFFAOYSA-N
MW389.74 g/mol
LogP3.28
Rot. Bonds3

About 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]triazin-3-yl]acetic acid

2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]triazin-3-yl]acetic acid (PubChem CID 129219791) has the molecular formula C14H7ClF3N3O3S and a molecular weight of 389.74 g/mol. Its IUPAC name is 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]triazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]triazin-3-yl]acetic acid
PubChem CID129219791
Molecular FormulaC14H7ClF3N3O3S
Molecular Weight389.74 g/mol
Exact Mass388.98
IUPAC Name2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]triazin-3-yl]acetic acid
SMILESO=C(O)Cn1nnc2scc(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1=O
InChIInChI=1S/C14H7ClF3N3O3S/c15-9-2-1-6(3-8(9)14(16,17)18)7-5-25-12-11(7)13(24)21(20-19-12)4-10(22)23/h1-3,5H,4H2,(H,22,23)
InChIKeyGNZSKIYFLLFIIH-UHFFFAOYSA-N
XLogP3.28
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.74
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]triazin-3-yl]acetic acid?
The IUPAC name of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]triazin-3-yl]acetic acid (CID 129219791) is 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]triazin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]triazin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]triazin-3-yl]acetic acid is O=C(O)Cn1nnc2scc(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1=O.
What is the InChIKey of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]triazin-3-yl]acetic acid?
The InChIKey is GNZSKIYFLLFIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3N3O3S/c15-9-2-1-6(3-8(9)14(16,17)18)7-5-25-12-11(7)13(24)21(20-19-12)4-10(22)23/h1-3,5H,4H2,(H,22,23).
What are the key properties of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]triazin-3-yl]acetic acid?
2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]triazin-3-yl]acetic acid has a molecular weight of 389.74 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]triazin-3-yl]acetic acid is sourced from PubChem (CID 129219791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).