2-fluoro-4-(1-methyltriazol-4-yl)benzoic acid

C10H8FN3O2 — CID 156523268

IUPAC2-fluoro-4-(1-methyltriazol-4-yl)benzoic acid
SMILESCn1cc(-c2ccc(C(=O)O)c(F)c2)nn1
InChIInChI=1S/C10H8FN3O2/c1-14-5-9(12-13-14)6-2-3-7(10(15)16)8(11)4-6/h2-5H,1H3,(H,15,16)
InChIKeyKAYDYLKSWYUCPA-UHFFFAOYSA-N
MW221.19 g/mol
LogP1.32
Rot. Bonds2

About 2-fluoro-4-(1-methyltriazol-4-yl)benzoic acid

2-fluoro-4-(1-methyltriazol-4-yl)benzoic acid (PubChem CID 156523268) has the molecular formula C10H8FN3O2 and a molecular weight of 221.19 g/mol. Its IUPAC name is 2-fluoro-4-(1-methyltriazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(1-methyltriazol-4-yl)benzoic acid
PubChem CID156523268
Molecular FormulaC10H8FN3O2
Molecular Weight221.19 g/mol
Exact Mass221.06
IUPAC Name2-fluoro-4-(1-methyltriazol-4-yl)benzoic acid
SMILESCn1cc(-c2ccc(C(=O)O)c(F)c2)nn1
InChIInChI=1S/C10H8FN3O2/c1-14-5-9(12-13-14)6-2-3-7(10(15)16)8(11)4-6/h2-5H,1H3,(H,15,16)
InChIKeyKAYDYLKSWYUCPA-UHFFFAOYSA-N
XLogP1.32
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(1-methyltriazol-4-yl)benzoic acid?
The IUPAC name of 2-fluoro-4-(1-methyltriazol-4-yl)benzoic acid (CID 156523268) is 2-fluoro-4-(1-methyltriazol-4-yl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(1-methyltriazol-4-yl)benzoic acid?
The canonical SMILES for 2-fluoro-4-(1-methyltriazol-4-yl)benzoic acid is Cn1cc(-c2ccc(C(=O)O)c(F)c2)nn1.
What is the InChIKey of 2-fluoro-4-(1-methyltriazol-4-yl)benzoic acid?
The InChIKey is KAYDYLKSWYUCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O2/c1-14-5-9(12-13-14)6-2-3-7(10(15)16)8(11)4-6/h2-5H,1H3,(H,15,16).
What are the key properties of 2-fluoro-4-(1-methyltriazol-4-yl)benzoic acid?
2-fluoro-4-(1-methyltriazol-4-yl)benzoic acid has a molecular weight of 221.19 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1-methyltriazol-4-yl)benzoic acid is sourced from PubChem (CID 156523268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).