3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoic acid

C13H14FN3O2 — CID 164527758

IUPAC3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoic acid
SMILESCC(C)(C)n1nncc1-c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C13H14FN3O2/c1-13(2,3)17-11(7-15-16-17)8-4-9(12(18)19)6-10(14)5-8/h4-7H,1-3H3,(H,18,19)
InChIKeyLIPIAYTZOOSQNS-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.54
Rot. Bonds2

About 3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoic acid

3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoic acid (PubChem CID 164527758) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoic acid
PubChem CID164527758
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoic acid
SMILESCC(C)(C)n1nncc1-c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C13H14FN3O2/c1-13(2,3)17-11(7-15-16-17)8-4-9(12(18)19)6-10(14)5-8/h4-7H,1-3H3,(H,18,19)
InChIKeyLIPIAYTZOOSQNS-UHFFFAOYSA-N
XLogP2.54
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoic acid?
The IUPAC name of 3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoic acid (CID 164527758) is 3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoic acid.
What is the SMILES notation for 3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoic acid?
The canonical SMILES for 3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoic acid is CC(C)(C)n1nncc1-c1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoic acid?
The InChIKey is LIPIAYTZOOSQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-13(2,3)17-11(7-15-16-17)8-4-9(12(18)19)6-10(14)5-8/h4-7H,1-3H3,(H,18,19).
What are the key properties of 3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoic acid?
3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoic acid has a molecular weight of 263.27 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoic acid is sourced from PubChem (CID 164527758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).