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

C9H4ClF3N4O2 — CID 97057587

IUPAC2-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Cl)cn2)nc1C(F)(F)F
InChIInChI=1S/C9H4ClF3N4O2/c10-4-1-2-5(14-3-4)17-15-6(8(18)19)7(16-17)9(11,12)13/h1-3H,(H,18,19)
InChIKeyPTTQVJBMILYGMF-UHFFFAOYSA-N
MW292.60 g/mol
LogP2.03
Rot. Bonds2

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

2-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 97057587) has the molecular formula C9H4ClF3N4O2 and a molecular weight of 292.60 g/mol. Its IUPAC name is 2-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID97057587
Molecular FormulaC9H4ClF3N4O2
Molecular Weight292.60 g/mol
Exact Mass292.00
IUPAC Name2-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Cl)cn2)nc1C(F)(F)F
InChIInChI=1S/C9H4ClF3N4O2/c10-4-1-2-5(14-3-4)17-15-6(8(18)19)7(16-17)9(11,12)13/h1-3H,(H,18,19)
InChIKeyPTTQVJBMILYGMF-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-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 2-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 97057587) is 2-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 2-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 2-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is O=C(O)c1nn(-c2ccc(Cl)cn2)nc1C(F)(F)F.
What is the InChIKey of 2-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is PTTQVJBMILYGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3N4O2/c10-4-1-2-5(14-3-4)17-15-6(8(18)19)7(16-17)9(11,12)13/h1-3H,(H,18,19).
What are the key properties of 2-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
2-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)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-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 97057587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).