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

C18H19F2N3O2S — CID 11697345

IUPAC4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentane-1,2-diol
SMILESCC(C)(CC(O)CO)c1nnc2ccc(Sc3ccc(F)cc3F)cn12
InChIInChI=1S/C18H19F2N3O2S/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
InChIKeyYYDMYLLCCVAJRV-UHFFFAOYSA-N
MW379.43 g/mol
LogP3.18
Rot. Bonds6

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

4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentane-1,2-diol (PubChem CID 11697345) has the molecular formula C18H19F2N3O2S and a molecular weight of 379.43 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.

Molecular Properties

Compound Name4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentane-1,2-diol
PubChem CID11697345
Molecular FormulaC18H19F2N3O2S
Molecular Weight379.43 g/mol
Exact Mass379.12
IUPAC Name4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentane-1,2-diol
SMILESCC(C)(CC(O)CO)c1nnc2ccc(Sc3ccc(F)cc3F)cn12
InChIInChI=1S/C18H19F2N3O2S/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
InChIKeyYYDMYLLCCVAJRV-UHFFFAOYSA-N
XLogP3.18
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.18
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?
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 (CID 11697345) is 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentane-1,2-diol.
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?
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 is CC(C)(CC(O)CO)c1nnc2ccc(Sc3ccc(F)cc3F)cn12.
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?
The InChIKey is YYDMYLLCCVAJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O2S/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.
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?
4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methylpentane-1,2-diol has a molecular weight of 379.43 g/mol, XLogP of 3.18, 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 is sourced from PubChem (CID 11697345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).