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

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Related Compounds

[3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-(1-methoxypropan-2-yl)carbamate
CID 122505937
3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)benzoic acid
CID 69004448
N-[1-[[(2R)-3-chloro-2-fluoropropyl]amino]propan-2-yl]-3-(2-chloro-4-methylphenyl)-5-(5-ethyltetrazol-1-yl)benzamide
CID 90844883
3-(2-chloro-4-fluorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]-5-(5-methyltetrazol-1-yl)benzamide
CID 76643022
3-(2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid
CID 71299891
3-(2-chloro-4-fluorophenyl)-5-(1,3-thiazol-5-yl)benzoic acid
CID 59432589
3-(5-methyltetrazol-1-yl)-5-phenylbenzoic acid
CID 151002754
3-(5-chloro-2-pyridinyl)-5-(5-ethyltetrazol-1-yl)-N-(1-hydroxypropan-2-yl)benzamide
CID 69004377
N-[[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]methyl]ethanamine
CID 55109239
2-[4-(5-ethyltetrazol-1-yl)phenyl]acetic acid
CID 43617238
2-chloro-5-(5-ethyltetrazol-1-yl)-6-methyl-3-phenylbenzoic acid
CID 174586362
5-(5-ethyltetrazol-1-yl)-2,4-difluorobenzoic acid
CID 60827521

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).