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

C19H12ClF7N4O2 — CID 118665754

IUPAC2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylic acid
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-n1cc(-c2cnc(Cl)c(C(=O)O)c2)nn1
InChIInChI=1S/C19H12ClF7N4O2/c1-8-3-11(17(21,18(22,23)24)19(25,26)27)4-9(2)14(8)31-7-13(29-30-31)10-5-12(16(32)33)15(20)28-6-10/h3-7H,1-2H3,(H,32,33)
InChIKeyQYOYIVUBMYZHII-UHFFFAOYSA-N
MW496.77 g/mol
LogP5.59
Rot. Bonds4

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

2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylic acid (PubChem CID 118665754) has the molecular formula C19H12ClF7N4O2 and a molecular weight of 496.77 g/mol. Its IUPAC name is 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylic acid
PubChem CID118665754
Molecular FormulaC19H12ClF7N4O2
Molecular Weight496.77 g/mol
Exact Mass496.05
IUPAC Name2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylic acid
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-n1cc(-c2cnc(Cl)c(C(=O)O)c2)nn1
InChIInChI=1S/C19H12ClF7N4O2/c1-8-3-11(17(21,18(22,23)24)19(25,26)27)4-9(2)14(8)31-7-13(29-30-31)10-5-12(16(32)33)15(20)28-6-10/h3-7H,1-2H3,(H,32,33)
InChIKeyQYOYIVUBMYZHII-UHFFFAOYSA-N
XLogP5.59
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.77
LogP ≤ 55.59
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-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylic acid (CID 118665754) is 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylic acid is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-n1cc(-c2cnc(Cl)c(C(=O)O)c2)nn1.
What is the InChIKey of 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylic acid?
The InChIKey is QYOYIVUBMYZHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF7N4O2/c1-8-3-11(17(21,18(22,23)24)19(25,26)27)4-9(2)14(8)31-7-13(29-30-31)10-5-12(16(32)33)15(20)28-6-10/h3-7H,1-2H3,(H,32,33).
What are the key properties of 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylic acid?
2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylic acid has a molecular weight of 496.77 g/mol, XLogP of 5.59, 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-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 118665754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).