2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylethanol

C15H11ClF3N3OS — CID 17450808

IUPAC2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylethanol
SMILESOC(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccccc1
InChIInChI=1S/C15H11ClF3N3OS/c16-11-6-10(15(17,18)19)7-22-13(11)20-21-14(22)24-8-12(23)9-4-2-1-3-5-9/h1-7,12,23H,8H2
InChIKeyXJPNGAYWVUJTDH-UHFFFAOYSA-N
MW373.79 g/mol
LogP4.23
Rot. Bonds4

About 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylethanol

2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylethanol (PubChem CID 17450808) has the molecular formula C15H11ClF3N3OS and a molecular weight of 373.79 g/mol. Its IUPAC name is 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylethanol.

Molecular Properties

Compound Name2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylethanol
PubChem CID17450808
Molecular FormulaC15H11ClF3N3OS
Molecular Weight373.79 g/mol
Exact Mass373.03
IUPAC Name2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylethanol
SMILESOC(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccccc1
InChIInChI=1S/C15H11ClF3N3OS/c16-11-6-10(15(17,18)19)7-22-13(11)20-21-14(22)24-8-12(23)9-4-2-1-3-5-9/h1-7,12,23H,8H2
InChIKeyXJPNGAYWVUJTDH-UHFFFAOYSA-N
XLogP4.23
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylethanol?
The IUPAC name of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylethanol (CID 17450808) is 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylethanol.
What is the SMILES notation for 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylethanol?
The canonical SMILES for 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylethanol is OC(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccccc1.
What is the InChIKey of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylethanol?
The InChIKey is XJPNGAYWVUJTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N3OS/c16-11-6-10(15(17,18)19)7-22-13(11)20-21-14(22)24-8-12(23)9-4-2-1-3-5-9/h1-7,12,23H,8H2.
What are the key properties of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylethanol?
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylethanol has a molecular weight of 373.79 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylethanol is sourced from PubChem (CID 17450808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).