5-pyridin-3-yl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid

C10H7F3N4O2 — CID 102642421

IUPAC5-pyridin-3-yl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC(F)(F)F)c1-c1cccnc1
InChIInChI=1S/C10H7F3N4O2/c11-10(12,13)5-17-8(6-2-1-3-14-4-6)7(9(18)19)15-16-17/h1-4H,5H2,(H,18,19)
InChIKeyKOVZDCAKLKZGQE-UHFFFAOYSA-N
MW272.19 g/mol
LogP1.60
Rot. Bonds3

About 5-pyridin-3-yl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid

5-pyridin-3-yl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid (PubChem CID 102642421) has the molecular formula C10H7F3N4O2 and a molecular weight of 272.19 g/mol. Its IUPAC name is 5-pyridin-3-yl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-pyridin-3-yl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
PubChem CID102642421
Molecular FormulaC10H7F3N4O2
Molecular Weight272.19 g/mol
Exact Mass272.05
IUPAC Name5-pyridin-3-yl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC(F)(F)F)c1-c1cccnc1
InChIInChI=1S/C10H7F3N4O2/c11-10(12,13)5-17-8(6-2-1-3-14-4-6)7(9(18)19)15-16-17/h1-4H,5H2,(H,18,19)
InChIKeyKOVZDCAKLKZGQE-UHFFFAOYSA-N
XLogP1.60
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 82206349
1-[2-(azetidin-1-yl)-2-oxoethyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642392
1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642498
1-(oxolan-3-ylmethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642508
1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642471
1-[3-(ethylamino)-3-oxopropyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642507
1-[(2,4-dimethylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 56769020
1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642491
1-(4-propan-2-ylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 53489601
1-(2-methoxyphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 56768698
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methoxy-N-methyl-5-pyridin-3-yltriazole-4-carboxamide
CID 86601237
1-(3-chloro-2-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 94940605

Frequently Asked Questions

What is the IUPAC name of 5-pyridin-3-yl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-pyridin-3-yl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid (CID 102642421) is 5-pyridin-3-yl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-pyridin-3-yl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-pyridin-3-yl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(CC(F)(F)F)c1-c1cccnc1.
What is the InChIKey of 5-pyridin-3-yl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid?
The InChIKey is KOVZDCAKLKZGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N4O2/c11-10(12,13)5-17-8(6-2-1-3-14-4-6)7(9(18)19)15-16-17/h1-4H,5H2,(H,18,19).
What are the key properties of 5-pyridin-3-yl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid?
5-pyridin-3-yl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid has a molecular weight of 272.19 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-3-yl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).