3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoic acid;hydrochloride

C20H14ClF2N3O2S — CID 46226970

IUPAC3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoic acid;hydrochloride
SMILESCc1ccc(C(=O)O)cc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl
InChIInChI=1S/C20H13F2N3O2S.ClH/c1-11-2-3-12(20(26)27)8-15(11)19-24-23-18-7-5-14(10-25(18)19)28-17-6-4-13(21)9-16(17)22;/h2-10H,1H3,(H,26,27);1H
InChIKeyHCTXKWONPAUSSS-UHFFFAOYSA-N
MW433.87 g/mol
LogP5.25
Rot. Bonds4

About 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoic acid;hydrochloride

3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoic acid;hydrochloride (PubChem CID 46226970) has the molecular formula C20H14ClF2N3O2S and a molecular weight of 433.87 g/mol. Its IUPAC name is 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoic acid;hydrochloride
PubChem CID46226970
Molecular FormulaC20H14ClF2N3O2S
Molecular Weight433.87 g/mol
Exact Mass433.05
IUPAC Name3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoic acid;hydrochloride
SMILESCc1ccc(C(=O)O)cc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl
InChIInChI=1S/C20H13F2N3O2S.ClH/c1-11-2-3-12(20(26)27)8-15(11)19-24-23-18-7-5-14(10-25(18)19)28-17-6-4-13(21)9-16(17)22;/h2-10H,1H3,(H,26,27);1H
InChIKeyHCTXKWONPAUSSS-UHFFFAOYSA-N
XLogP5.25
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.87
LogP ≤ 55.25
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)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoic acid;hydrochloride?
The IUPAC name of 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoic acid;hydrochloride (CID 46226970) is 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoic acid;hydrochloride.
What is the SMILES notation for 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoic acid;hydrochloride?
The canonical SMILES for 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoic acid;hydrochloride is Cc1ccc(C(=O)O)cc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl.
What is the InChIKey of 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoic acid;hydrochloride?
The InChIKey is HCTXKWONPAUSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O2S.ClH/c1-11-2-3-12(20(26)27)8-15(11)19-24-23-18-7-5-14(10-25(18)19)28-17-6-4-13(21)9-16(17)22;/h2-10H,1H3,(H,26,27);1H.
What are the key properties of 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoic acid;hydrochloride?
3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoic acid;hydrochloride has a molecular weight of 433.87 g/mol, XLogP of 5.25, 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)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 46226970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).