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

C18H20ClF2N3O2S — CID 11697344

IUPAC4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentane-1,2-diol;hydrochloride
SMILESCC(C)(CC(O)CO)c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl
InChIInChI=1S/C18H19F2N3O2S.ClH/c1-18(2,8-12(25)10-24)17-22-21-16-6-4-13(9-23(16)17)26-15-5-3-11(19)7-14(15)20;/h3-7,9,12,24-25H,8,10H2,1-2H3;1H
InChIKeyZKWGHUZHNLJDBV-UHFFFAOYSA-N
MW415.89 g/mol
LogP3.60
Rot. Bonds6

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

4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentane-1,2-diol;hydrochloride (PubChem CID 11697344) has the molecular formula C18H20ClF2N3O2S and a molecular weight of 415.89 g/mol. Its IUPAC name is 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentane-1,2-diol;hydrochloride.

Molecular Properties

Compound Name4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentane-1,2-diol;hydrochloride
PubChem CID11697344
Molecular FormulaC18H20ClF2N3O2S
Molecular Weight415.89 g/mol
Exact Mass415.09
IUPAC Name4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentane-1,2-diol;hydrochloride
SMILESCC(C)(CC(O)CO)c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl
InChIInChI=1S/C18H19F2N3O2S.ClH/c1-18(2,8-12(25)10-24)17-22-21-16-6-4-13(9-23(16)17)26-15-5-3-11(19)7-14(15)20;/h3-7,9,12,24-25H,8,10H2,1-2H3;1H
InChIKeyZKWGHUZHNLJDBV-UHFFFAOYSA-N
XLogP3.60
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.89
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentane-1,2-diol;hydrochloride?
The IUPAC name of 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentane-1,2-diol;hydrochloride (CID 11697344) is 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentane-1,2-diol;hydrochloride.
What is the SMILES notation for 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentane-1,2-diol;hydrochloride?
The canonical SMILES for 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentane-1,2-diol;hydrochloride is CC(C)(CC(O)CO)c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl.
What is the InChIKey of 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentane-1,2-diol;hydrochloride?
The InChIKey is ZKWGHUZHNLJDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O2S.ClH/c1-18(2,8-12(25)10-24)17-22-21-16-6-4-13(9-23(16)17)26-15-5-3-11(19)7-14(15)20;/h3-7,9,12,24-25H,8,10H2,1-2H3;1H.
What are the key properties of 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentane-1,2-diol;hydrochloride?
4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentane-1,2-diol;hydrochloride has a molecular weight of 415.89 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentane-1,2-diol;hydrochloride is sourced from PubChem (CID 11697344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).