2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]pyridine-3-carboxylic acid

C17H6Cl3F7N4O2 — CID 118665769

IUPAC2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)nn2)cnc1Cl
InChIInChI=1S/C17H6Cl3F7N4O2/c18-9-2-7(15(21,16(22,23)24)17(25,26)27)3-10(19)12(9)31-5-11(29-30-31)6-1-8(14(32)33)13(20)28-4-6/h1-5H,(H,32,33)
InChIKeyXWTSMMROYFODJE-UHFFFAOYSA-N
MW537.61 g/mol
LogP6.28
Rot. Bonds4

About 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]pyridine-3-carboxylic acid

2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]pyridine-3-carboxylic acid (PubChem CID 118665769) has the molecular formula C17H6Cl3F7N4O2 and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]pyridine-3-carboxylic acid
PubChem CID118665769
Molecular FormulaC17H6Cl3F7N4O2
Molecular Weight537.61 g/mol
Exact Mass535.94
IUPAC Name2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)nn2)cnc1Cl
InChIInChI=1S/C17H6Cl3F7N4O2/c18-9-2-7(15(21,16(22,23)24)17(25,26)27)3-10(19)12(9)31-5-11(29-30-31)6-1-8(14(32)33)13(20)28-4-6/h1-5H,(H,32,33)
InChIKeyXWTSMMROYFODJE-UHFFFAOYSA-N
XLogP6.28
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]pyridine-3-carboxylic acid (CID 118665769) is 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]pyridine-3-carboxylic acid is O=C(O)c1cc(-c2cn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)nn2)cnc1Cl.
What is the InChIKey of 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]pyridine-3-carboxylic acid?
The InChIKey is XWTSMMROYFODJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6Cl3F7N4O2/c18-9-2-7(15(21,16(22,23)24)17(25,26)27)3-10(19)12(9)31-5-11(29-30-31)6-1-8(14(32)33)13(20)28-4-6/h1-5H,(H,32,33).
What are the key properties of 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]pyridine-3-carboxylic acid?
2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]pyridine-3-carboxylic acid has a molecular weight of 537.61 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 118665769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).