3-chloro-4-(3-phenyltriazol-4-yl)benzoic acid

C15H10ClN3O2 — CID 114689478

IUPAC3-chloro-4-(3-phenyltriazol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cnnn2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C15H10ClN3O2/c16-13-8-10(15(20)21)6-7-12(13)14-9-17-18-19(14)11-4-2-1-3-5-11/h1-9H,(H,20,21)
InChIKeyBLWBSMWGXJIKJJ-UHFFFAOYSA-N
MW299.72 g/mol
LogP3.29
Rot. Bonds3

About 3-chloro-4-(3-phenyltriazol-4-yl)benzoic acid

3-chloro-4-(3-phenyltriazol-4-yl)benzoic acid (PubChem CID 114689478) has the molecular formula C15H10ClN3O2 and a molecular weight of 299.72 g/mol. Its IUPAC name is 3-chloro-4-(3-phenyltriazol-4-yl)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(3-phenyltriazol-4-yl)benzoic acid
PubChem CID114689478
Molecular FormulaC15H10ClN3O2
Molecular Weight299.72 g/mol
Exact Mass299.05
IUPAC Name3-chloro-4-(3-phenyltriazol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cnnn2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C15H10ClN3O2/c16-13-8-10(15(20)21)6-7-12(13)14-9-17-18-19(14)11-4-2-1-3-5-11/h1-9H,(H,20,21)
InChIKeyBLWBSMWGXJIKJJ-UHFFFAOYSA-N
XLogP3.29
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-(3-phenyltriazol-4-yl)benzoic acid
CID 107989896
4-chloro-2-(3-phenyltriazol-4-yl)benzoic acid
CID 107989897
1-[2-chloro-4-(3-phenyltriazol-4-yl)phenyl]ethanone
CID 114689684
4-(4-carboxy-2-chlorophenyl)-3-chlorobenzoic acid;dihydrochloride
CID 67933510
(3-amino-4-chlorophenyl)-(3-phenyltriazol-4-yl)methanone
CID 114691830
4-chloro-2-(3-phenyltriazol-4-yl)benzaldehyde
CID 114689678
(4-aminophenyl)-(3-phenyltriazol-4-yl)methanone
CID 114691795
phenyl-(3-phenyltriazol-4-yl)methanone
CID 23266578
2,3,5-trichloro-6-(3-phenyltriazol-4-yl)pyridine
CID 102752773
3-[5-(3,4-dimethylphenyl)triazol-1-yl]benzoic acid
CID 82221979
5-(2-bromophenyl)-1-phenyltriazole
CID 146164567
3-chloro-4-pyridin-2-ylbenzoic acid
CID 68948514

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-phenyltriazol-4-yl)benzoic acid?
The IUPAC name of 3-chloro-4-(3-phenyltriazol-4-yl)benzoic acid (CID 114689478) is 3-chloro-4-(3-phenyltriazol-4-yl)benzoic acid.
What is the SMILES notation for 3-chloro-4-(3-phenyltriazol-4-yl)benzoic acid?
The canonical SMILES for 3-chloro-4-(3-phenyltriazol-4-yl)benzoic acid is O=C(O)c1ccc(-c2cnnn2-c2ccccc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3-phenyltriazol-4-yl)benzoic acid?
The InChIKey is BLWBSMWGXJIKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O2/c16-13-8-10(15(20)21)6-7-12(13)14-9-17-18-19(14)11-4-2-1-3-5-11/h1-9H,(H,20,21).
What are the key properties of 3-chloro-4-(3-phenyltriazol-4-yl)benzoic acid?
3-chloro-4-(3-phenyltriazol-4-yl)benzoic acid has a molecular weight of 299.72 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-phenyltriazol-4-yl)benzoic acid is sourced from PubChem (CID 114689478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).