6-[2-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid

C17H14F3N5O2 — CID 59645678

About 6-[2-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid

6-[2-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid (PubChem CID 59645678) has the molecular formula C17H14F3N5O2 and a molecular weight of 377.33 g/mol. Its IUPAC name is 6-[2-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid
• PubChem CID: 59645678
• Molecular Formula: C17H14F3N5O2
• Molecular Weight: 377.33 g/mol
• Exact Mass: 377.11
• IUPAC Name: 6-[2-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid
• SMILES: CC(C)(c1cccc(C(=O)O)n1)c1cccc(-c2n[nH]c(C(F)(F)F)n2)n1
• InChI: InChI=1S/C17H14F3N5O2/c1-16(2,12-8-4-6-10(22-12)14(26)27)11-7-3-5-9(21-11)13-23-15(25-24-13)17(18,19)20/h3-8H,1-2H3,(H,26,27)(H,23,24,25)
• InChIKey: WQNNQOVUPLPXTC-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.33
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[2-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid (CID 59645678) is 6-[2-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[2-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[2-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid is CC(C)(c1cccc(C(=O)O)n1)c1cccc(-c2n[nH]c(C(F)(F)F)n2)n1.

What is the InChIKey of 6-[2-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid?

The InChIKey is WQNNQOVUPLPXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2/c1-16(2,12-8-4-6-10(22-12)14(26)27)11-7-3-5-9(21-11)13-23-15(25-24-13)17(18,19)20/h3-8H,1-2H3,(H,26,27)(H,23,24,25).

What are the key properties of 6-[2-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid?

6-[2-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid has a molecular weight of 377.33 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 59645678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).