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

C16H11ClF3N3O2S — CID 7870657

IUPAC2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl benzoate
SMILESO=C(OCCSc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccccc1
InChIInChI=1S/C16H11ClF3N3O2S/c17-12-8-11(16(18,19)20)9-23-13(12)21-22-15(23)26-7-6-25-14(24)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2
InChIKeyIILJQMKHKPQZAG-UHFFFAOYSA-N
MW401.80 g/mol
LogP4.35
Rot. Bonds5

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

2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl benzoate (PubChem CID 7870657) has the molecular formula C16H11ClF3N3O2S and a molecular weight of 401.80 g/mol. Its IUPAC name is 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl benzoate.

Molecular Properties

Compound Name2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl benzoate
PubChem CID7870657
Molecular FormulaC16H11ClF3N3O2S
Molecular Weight401.80 g/mol
Exact Mass401.02
IUPAC Name2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl benzoate
SMILESO=C(OCCSc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccccc1
InChIInChI=1S/C16H11ClF3N3O2S/c17-12-8-11(16(18,19)20)9-23-13(12)21-22-15(23)26-7-6-25-14(24)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2
InChIKeyIILJQMKHKPQZAG-UHFFFAOYSA-N
XLogP4.35
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.80
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]ethyl benzoate?
The IUPAC name of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl benzoate (CID 7870657) is 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl benzoate.
What is the SMILES notation for 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl benzoate?
The canonical SMILES for 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl benzoate is O=C(OCCSc1nnc2c(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]ethyl benzoate?
The InChIKey is IILJQMKHKPQZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O2S/c17-12-8-11(16(18,19)20)9-23-13(12)21-22-15(23)26-7-6-25-14(24)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2.
What are the key properties of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl benzoate?
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethyl benzoate has a molecular weight of 401.80 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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]ethyl benzoate is sourced from PubChem (CID 7870657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).