2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid

C9H4ClF3N4O2 — CID 97057733

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ncc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C9H4ClF3N4O2/c10-5-1-4(9(11,12)13)2-14-7(5)17-15-3-6(16-17)8(18)19/h1-3H,(H,18,19)
InChIKeyLIMWTVHYVUHLEX-UHFFFAOYSA-N
MW292.60 g/mol
LogP2.03
Rot. Bonds2

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid (PubChem CID 97057733) has the molecular formula C9H4ClF3N4O2 and a molecular weight of 292.60 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid
PubChem CID97057733
Molecular FormulaC9H4ClF3N4O2
Molecular Weight292.60 g/mol
Exact Mass292.00
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ncc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C9H4ClF3N4O2/c10-5-1-4(9(11,12)13)2-14-7(5)17-15-3-6(16-17)8(18)19/h1-3H,(H,18,19)
InChIKeyLIMWTVHYVUHLEX-UHFFFAOYSA-N
XLogP2.03
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.60
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid (CID 97057733) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid is O=C(O)c1cnn(-c2ncc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid?
The InChIKey is LIMWTVHYVUHLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3N4O2/c10-5-1-4(9(11,12)13)2-14-7(5)17-15-3-6(16-17)8(18)19/h1-3H,(H,18,19).
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid has a molecular weight of 292.60 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid is sourced from PubChem (CID 97057733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).