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

C21H16ClF2N3O2S — CID 46226963

IUPACmethyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(C)c(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)c1.Cl
InChIInChI=1S/C21H15F2N3O2S.ClH/c1-12-3-4-13(21(27)28-2)9-16(12)20-25-24-19-8-6-15(11-26(19)20)29-18-7-5-14(22)10-17(18)23;/h3-11H,1-2H3;1H
InChIKeyTWLFKZVTCSUTPJ-UHFFFAOYSA-N
MW447.89 g/mol
LogP5.34
Rot. Bonds4

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

methyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoate;hydrochloride (PubChem CID 46226963) has the molecular formula C21H16ClF2N3O2S and a molecular weight of 447.89 g/mol. Its IUPAC name is methyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoate;hydrochloride
PubChem CID46226963
Molecular FormulaC21H16ClF2N3O2S
Molecular Weight447.89 g/mol
Exact Mass447.06
IUPAC Namemethyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(C)c(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)c1.Cl
InChIInChI=1S/C21H15F2N3O2S.ClH/c1-12-3-4-13(21(27)28-2)9-16(12)20-25-24-19-8-6-15(11-26(19)20)29-18-7-5-14(22)10-17(18)23;/h3-11H,1-2H3;1H
InChIKeyTWLFKZVTCSUTPJ-UHFFFAOYSA-N
XLogP5.34
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.89
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoate;hydrochloride?
The IUPAC name of methyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoate;hydrochloride (CID 46226963) is methyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoate;hydrochloride.
What is the SMILES notation for methyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoate;hydrochloride?
The canonical SMILES for methyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoate;hydrochloride is COC(=O)c1ccc(C)c(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)c1.Cl.
What is the InChIKey of methyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoate;hydrochloride?
The InChIKey is TWLFKZVTCSUTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O2S.ClH/c1-12-3-4-13(21(27)28-2)9-16(12)20-25-24-19-8-6-15(11-26(19)20)29-18-7-5-14(22)10-17(18)23;/h3-11H,1-2H3;1H.
What are the key properties of methyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoate;hydrochloride?
methyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoate;hydrochloride has a molecular weight of 447.89 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylbenzoate;hydrochloride is sourced from PubChem (CID 46226963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).