1-[4,6-bis(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid

C10H4F6N4O2 — CID 21290349

IUPAC1-[4,6-bis(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2cc(C(F)(F)F)cc(C(F)(F)F)n2)nn1
InChIInChI=1S/C10H4F6N4O2/c11-9(12,13)4-1-6(10(14,15)16)17-7(2-4)20-3-5(8(21)22)18-19-20/h1-3H,(H,21,22)
InChIKeyNSBUYHJVVQHSNT-UHFFFAOYSA-N
MW326.16 g/mol
LogP2.40
Rot. Bonds2

About 1-[4,6-bis(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid

1-[4,6-bis(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid (PubChem CID 21290349) has the molecular formula C10H4F6N4O2 and a molecular weight of 326.16 g/mol. Its IUPAC name is 1-[4,6-bis(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4,6-bis(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid
PubChem CID21290349
Molecular FormulaC10H4F6N4O2
Molecular Weight326.16 g/mol
Exact Mass326.02
IUPAC Name1-[4,6-bis(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2cc(C(F)(F)F)cc(C(F)(F)F)n2)nn1
InChIInChI=1S/C10H4F6N4O2/c11-9(12,13)4-1-6(10(14,15)16)17-7(2-4)20-3-5(8(21)22)18-19-20/h1-3H,(H,21,22)
InChIKeyNSBUYHJVVQHSNT-UHFFFAOYSA-N
XLogP2.40
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[4,6-bis(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid (CID 21290349) is 1-[4,6-bis(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[4,6-bis(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[4,6-bis(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid is O=C(O)c1cn(-c2cc(C(F)(F)F)cc(C(F)(F)F)n2)nn1.
What is the InChIKey of 1-[4,6-bis(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid?
The InChIKey is NSBUYHJVVQHSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F6N4O2/c11-9(12,13)4-1-6(10(14,15)16)17-7(2-4)20-3-5(8(21)22)18-19-20/h1-3H,(H,21,22).
What are the key properties of 1-[4,6-bis(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid?
1-[4,6-bis(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid has a molecular weight of 326.16 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(trifluoromethyl)-2-pyridinyl]triazole-4-carboxylic acid is sourced from PubChem (CID 21290349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).