2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid

C11H10F3N5O2 — CID 79876190

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCn1cnnc1CNc1nc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C11H10F3N5O2/c1-19-5-16-18-8(19)4-15-9-6(10(20)21)2-3-7(17-9)11(12,13)14/h2-3,5H,4H2,1H3,(H,15,17)(H,20,21)
InChIKeyZHIJXRCQKUOSFZ-UHFFFAOYSA-N
MW301.23 g/mol
LogP1.54
Rot. Bonds4

About 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 79876190) has the molecular formula C11H10F3N5O2 and a molecular weight of 301.23 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID79876190
Molecular FormulaC11H10F3N5O2
Molecular Weight301.23 g/mol
Exact Mass301.08
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCn1cnnc1CNc1nc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C11H10F3N5O2/c1-19-5-16-18-8(19)4-15-9-6(10(20)21)2-3-7(17-9)11(12,13)14/h2-3,5H,4H2,1H3,(H,15,17)(H,20,21)
InChIKeyZHIJXRCQKUOSFZ-UHFFFAOYSA-N
XLogP1.54
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 79876190) is 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid is Cn1cnnc1CNc1nc(C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is ZHIJXRCQKUOSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5O2/c1-19-5-16-18-8(19)4-15-9-6(10(20)21)2-3-7(17-9)11(12,13)14/h2-3,5H,4H2,1H3,(H,15,17)(H,20,21).
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 301.23 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 79876190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).