2-chloro-6-fluoro-4-(1,2,4-triazol-4-yl)benzoic acid

C9H5ClFN3O2 — CID 121399048

IUPAC2-chloro-6-fluoro-4-(1,2,4-triazol-4-yl)benzoic acid
SMILESO=C(O)c1c(F)cc(-n2cnnc2)cc1Cl
InChIInChI=1S/C9H5ClFN3O2/c10-6-1-5(14-3-12-13-4-14)2-7(11)8(6)9(15)16/h1-4H,(H,15,16)
InChIKeyMPVHXMUFGNYCFO-UHFFFAOYSA-N
MW241.61 g/mol
LogP1.76
Rot. Bonds2

About 2-chloro-6-fluoro-4-(1,2,4-triazol-4-yl)benzoic acid

2-chloro-6-fluoro-4-(1,2,4-triazol-4-yl)benzoic acid (PubChem CID 121399048) has the molecular formula C9H5ClFN3O2 and a molecular weight of 241.61 g/mol. Its IUPAC name is 2-chloro-6-fluoro-4-(1,2,4-triazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-6-fluoro-4-(1,2,4-triazol-4-yl)benzoic acid
PubChem CID121399048
Molecular FormulaC9H5ClFN3O2
Molecular Weight241.61 g/mol
Exact Mass241.01
IUPAC Name2-chloro-6-fluoro-4-(1,2,4-triazol-4-yl)benzoic acid
SMILESO=C(O)c1c(F)cc(-n2cnnc2)cc1Cl
InChIInChI=1S/C9H5ClFN3O2/c10-6-1-5(14-3-12-13-4-14)2-7(11)8(6)9(15)16/h1-4H,(H,15,16)
InChIKeyMPVHXMUFGNYCFO-UHFFFAOYSA-N
XLogP1.76
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.61
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-4-(1,2,4-triazol-4-yl)benzoic acid?
The IUPAC name of 2-chloro-6-fluoro-4-(1,2,4-triazol-4-yl)benzoic acid (CID 121399048) is 2-chloro-6-fluoro-4-(1,2,4-triazol-4-yl)benzoic acid.
What is the SMILES notation for 2-chloro-6-fluoro-4-(1,2,4-triazol-4-yl)benzoic acid?
The canonical SMILES for 2-chloro-6-fluoro-4-(1,2,4-triazol-4-yl)benzoic acid is O=C(O)c1c(F)cc(-n2cnnc2)cc1Cl.
What is the InChIKey of 2-chloro-6-fluoro-4-(1,2,4-triazol-4-yl)benzoic acid?
The InChIKey is MPVHXMUFGNYCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFN3O2/c10-6-1-5(14-3-12-13-4-14)2-7(11)8(6)9(15)16/h1-4H,(H,15,16).
What are the key properties of 2-chloro-6-fluoro-4-(1,2,4-triazol-4-yl)benzoic acid?
2-chloro-6-fluoro-4-(1,2,4-triazol-4-yl)benzoic acid has a molecular weight of 241.61 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-4-(1,2,4-triazol-4-yl)benzoic acid is sourced from PubChem (CID 121399048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).