4-[[1-(2-fluoro-2-methylpropyl)triazol-4-yl]methyl]benzoic acid

C14H16FN3O2 — CID 175182719

IUPAC4-[[1-(2-fluoro-2-methylpropyl)triazol-4-yl]methyl]benzoic acid
SMILESCC(C)(F)Cn1cc(Cc2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C14H16FN3O2/c1-14(2,15)9-18-8-12(16-17-18)7-10-3-5-11(6-4-10)13(19)20/h3-6,8H,7,9H2,1-2H3,(H,19,20)
InChIKeyZLHJMWLGSYUHJV-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.32
Rot. Bonds5

About 4-[[1-(2-fluoro-2-methylpropyl)triazol-4-yl]methyl]benzoic acid

4-[[1-(2-fluoro-2-methylpropyl)triazol-4-yl]methyl]benzoic acid (PubChem CID 175182719) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 4-[[1-(2-fluoro-2-methylpropyl)triazol-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(2-fluoro-2-methylpropyl)triazol-4-yl]methyl]benzoic acid
PubChem CID175182719
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name4-[[1-(2-fluoro-2-methylpropyl)triazol-4-yl]methyl]benzoic acid
SMILESCC(C)(F)Cn1cc(Cc2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C14H16FN3O2/c1-14(2,15)9-18-8-12(16-17-18)7-10-3-5-11(6-4-10)13(19)20/h3-6,8H,7,9H2,1-2H3,(H,19,20)
InChIKeyZLHJMWLGSYUHJV-UHFFFAOYSA-N
XLogP2.32
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-fluoro-2-methylpropyl)triazol-4-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-(2-fluoro-2-methylpropyl)triazol-4-yl]methyl]benzoic acid (CID 175182719) is 4-[[1-(2-fluoro-2-methylpropyl)triazol-4-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(2-fluoro-2-methylpropyl)triazol-4-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(2-fluoro-2-methylpropyl)triazol-4-yl]methyl]benzoic acid is CC(C)(F)Cn1cc(Cc2ccc(C(=O)O)cc2)nn1.
What is the InChIKey of 4-[[1-(2-fluoro-2-methylpropyl)triazol-4-yl]methyl]benzoic acid?
The InChIKey is ZLHJMWLGSYUHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-14(2,15)9-18-8-12(16-17-18)7-10-3-5-11(6-4-10)13(19)20/h3-6,8H,7,9H2,1-2H3,(H,19,20).
What are the key properties of 4-[[1-(2-fluoro-2-methylpropyl)triazol-4-yl]methyl]benzoic acid?
4-[[1-(2-fluoro-2-methylpropyl)triazol-4-yl]methyl]benzoic acid has a molecular weight of 277.30 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-fluoro-2-methylpropyl)triazol-4-yl]methyl]benzoic acid is sourced from PubChem (CID 175182719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).