[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

C18H14ClF3N4O3 — CID 60523249

IUPAC[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESO=C(OC(Cn1cncn1)c1ccc(Cl)cc1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C18H14ClF3N4O3/c19-14-4-1-12(2-5-14)15(8-26-11-23-10-25-26)29-17(27)13-3-6-16(24-7-13)28-9-18(20,21)22/h1-7,10-11,15H,8-9H2
InChIKeyLLAXLPWTVUEBSA-UHFFFAOYSA-N
MW426.78 g/mol
LogP3.87
Rot. Bonds7

About [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (PubChem CID 60523249) has the molecular formula C18H14ClF3N4O3 and a molecular weight of 426.78 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
PubChem CID60523249
Molecular FormulaC18H14ClF3N4O3
Molecular Weight426.78 g/mol
Exact Mass426.07
IUPAC Name[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESO=C(OC(Cn1cncn1)c1ccc(Cl)cc1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C18H14ClF3N4O3/c19-14-4-1-12(2-5-14)15(8-26-11-23-10-25-26)29-17(27)13-3-6-16(24-7-13)28-9-18(20,21)22/h1-7,10-11,15H,8-9H2
InChIKeyLLAXLPWTVUEBSA-UHFFFAOYSA-N
XLogP3.87
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.78
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The IUPAC name of [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (CID 60523249) is [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The canonical SMILES for [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is O=C(OC(Cn1cncn1)c1ccc(Cl)cc1)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The InChIKey is LLAXLPWTVUEBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O3/c19-14-4-1-12(2-5-14)15(8-26-11-23-10-25-26)29-17(27)13-3-6-16(24-7-13)28-9-18(20,21)22/h1-7,10-11,15H,8-9H2.
What are the key properties of [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate has a molecular weight of 426.78 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 60523249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).