3-[6-(2,4-difluorophenyl)sulfanyltriazolo[1,5-a]pyridin-3-yl]-4-methylbenzoic acid

C20H13F2N3O2S — CID 69400850

IUPAC3-[6-(2,4-difluorophenyl)sulfanyltriazolo[1,5-a]pyridin-3-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1nnn2cc(Sc3ccc(F)cc3F)ccc12
InChIInChI=1S/C20H13F2N3O2S/c1-11-2-3-12(20(26)27)8-15(11)19-17-6-5-14(10-25(17)24-23-19)28-18-7-4-13(21)9-16(18)22/h2-10H,1H3,(H,26,27)
InChIKeyFFTQSYCTBPKMGP-UHFFFAOYSA-N
MW397.41 g/mol
LogP4.83
Rot. Bonds4

About 3-[6-(2,4-difluorophenyl)sulfanyltriazolo[1,5-a]pyridin-3-yl]-4-methylbenzoic acid

3-[6-(2,4-difluorophenyl)sulfanyltriazolo[1,5-a]pyridin-3-yl]-4-methylbenzoic acid (PubChem CID 69400850) has the molecular formula C20H13F2N3O2S and a molecular weight of 397.41 g/mol. Its IUPAC name is 3-[6-(2,4-difluorophenyl)sulfanyltriazolo[1,5-a]pyridin-3-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[6-(2,4-difluorophenyl)sulfanyltriazolo[1,5-a]pyridin-3-yl]-4-methylbenzoic acid
PubChem CID69400850
Molecular FormulaC20H13F2N3O2S
Molecular Weight397.41 g/mol
Exact Mass397.07
IUPAC Name3-[6-(2,4-difluorophenyl)sulfanyltriazolo[1,5-a]pyridin-3-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1nnn2cc(Sc3ccc(F)cc3F)ccc12
InChIInChI=1S/C20H13F2N3O2S/c1-11-2-3-12(20(26)27)8-15(11)19-17-6-5-14(10-25(17)24-23-19)28-18-7-4-13(21)9-16(18)22/h2-10H,1H3,(H,26,27)
InChIKeyFFTQSYCTBPKMGP-UHFFFAOYSA-N
XLogP4.83
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,4-difluorophenyl)sulfanyltriazolo[1,5-a]pyridin-3-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[6-(2,4-difluorophenyl)sulfanyltriazolo[1,5-a]pyridin-3-yl]-4-methylbenzoic acid (CID 69400850) is 3-[6-(2,4-difluorophenyl)sulfanyltriazolo[1,5-a]pyridin-3-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[6-(2,4-difluorophenyl)sulfanyltriazolo[1,5-a]pyridin-3-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[6-(2,4-difluorophenyl)sulfanyltriazolo[1,5-a]pyridin-3-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-c1nnn2cc(Sc3ccc(F)cc3F)ccc12.
What is the InChIKey of 3-[6-(2,4-difluorophenyl)sulfanyltriazolo[1,5-a]pyridin-3-yl]-4-methylbenzoic acid?
The InChIKey is FFTQSYCTBPKMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O2S/c1-11-2-3-12(20(26)27)8-15(11)19-17-6-5-14(10-25(17)24-23-19)28-18-7-4-13(21)9-16(18)22/h2-10H,1H3,(H,26,27).
What are the key properties of 3-[6-(2,4-difluorophenyl)sulfanyltriazolo[1,5-a]pyridin-3-yl]-4-methylbenzoic acid?
3-[6-(2,4-difluorophenyl)sulfanyltriazolo[1,5-a]pyridin-3-yl]-4-methylbenzoic acid has a molecular weight of 397.41 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,4-difluorophenyl)sulfanyltriazolo[1,5-a]pyridin-3-yl]-4-methylbenzoic acid is sourced from PubChem (CID 69400850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).