3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)benzoic acid

C16H12ClFN4O2 — CID 69000545

IUPAC3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)benzoic acid
SMILESCCc1nnnn1-c1cc(C(=O)O)cc(-c2ccc(F)cc2Cl)c1
InChIInChI=1S/C16H12ClFN4O2/c1-2-15-19-20-21-22(15)12-6-9(5-10(7-12)16(23)24)13-4-3-11(18)8-14(13)17/h3-8H,2H2,1H3,(H,23,24)
InChIKeyGRUQCLBBAVBBKB-UHFFFAOYSA-N
MW346.75 g/mol
LogP3.38
Rot. Bonds4

About 3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)benzoic acid

3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)benzoic acid (PubChem CID 69000545) has the molecular formula C16H12ClFN4O2 and a molecular weight of 346.75 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)benzoic acid
PubChem CID69000545
Molecular FormulaC16H12ClFN4O2
Molecular Weight346.75 g/mol
Exact Mass346.06
IUPAC Name3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)benzoic acid
SMILESCCc1nnnn1-c1cc(C(=O)O)cc(-c2ccc(F)cc2Cl)c1
InChIInChI=1S/C16H12ClFN4O2/c1-2-15-19-20-21-22(15)12-6-9(5-10(7-12)16(23)24)13-4-3-11(18)8-14(13)17/h3-8H,2H2,1H3,(H,23,24)
InChIKeyGRUQCLBBAVBBKB-UHFFFAOYSA-N
XLogP3.38
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)benzoic acid?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)benzoic acid (CID 69000545) is 3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)benzoic acid?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)benzoic acid is CCc1nnnn1-c1cc(C(=O)O)cc(-c2ccc(F)cc2Cl)c1.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)benzoic acid?
The InChIKey is GRUQCLBBAVBBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O2/c1-2-15-19-20-21-22(15)12-6-9(5-10(7-12)16(23)24)13-4-3-11(18)8-14(13)17/h3-8H,2H2,1H3,(H,23,24).
What are the key properties of 3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)benzoic acid?
3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)benzoic acid has a molecular weight of 346.75 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)benzoic acid is sourced from PubChem (CID 69000545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).