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

C18H9Cl2F7N4O2 — CID 118665776

IUPAC5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid
SMILESCc1ncc(-c2cn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)nn2)cc1C(=O)O
InChIInChI=1S/C18H9Cl2F7N4O2/c1-7-10(15(32)33)2-8(5-28-7)13-6-31(30-29-13)14-11(19)3-9(4-12(14)20)16(21,17(22,23)24)18(25,26)27/h2-6H,1H3,(H,32,33)
InChIKeyMTHNQCBOQWJUPO-UHFFFAOYSA-N
MW517.19 g/mol
LogP5.93
Rot. Bonds4

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

5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid (PubChem CID 118665776) has the molecular formula C18H9Cl2F7N4O2 and a molecular weight of 517.19 g/mol. Its IUPAC name is 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid
PubChem CID118665776
Molecular FormulaC18H9Cl2F7N4O2
Molecular Weight517.19 g/mol
Exact Mass516.00
IUPAC Name5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid
SMILESCc1ncc(-c2cn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)nn2)cc1C(=O)O
InChIInChI=1S/C18H9Cl2F7N4O2/c1-7-10(15(32)33)2-8(5-28-7)13-6-31(30-29-13)14-11(19)3-9(4-12(14)20)16(21,17(22,23)24)18(25,26)27/h2-6H,1H3,(H,32,33)
InChIKeyMTHNQCBOQWJUPO-UHFFFAOYSA-N
XLogP5.93
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.19
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid?
The IUPAC name of 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid (CID 118665776) is 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid?
The canonical SMILES for 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid is Cc1ncc(-c2cn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)nn2)cc1C(=O)O.
What is the InChIKey of 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid?
The InChIKey is MTHNQCBOQWJUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F7N4O2/c1-7-10(15(32)33)2-8(5-28-7)13-6-31(30-29-13)14-11(19)3-9(4-12(14)20)16(21,17(22,23)24)18(25,26)27/h2-6H,1H3,(H,32,33).
What are the key properties of 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid?
5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid has a molecular weight of 517.19 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 118665776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).