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

C9H6ClN3O2 — CID 42647323

IUPAC3-chloro-4-(1,2,4-triazol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2cnnc2)c(Cl)c1
InChIInChI=1S/C9H6ClN3O2/c10-7-3-6(9(14)15)1-2-8(7)13-4-11-12-5-13/h1-5H,(H,14,15)
InChIKeySRICZEBOHJZEGQ-UHFFFAOYSA-N
MW223.62 g/mol
LogP1.62
Rot. Bonds2

About 3-chloro-4-(1,2,4-triazol-4-yl)benzoic acid

3-chloro-4-(1,2,4-triazol-4-yl)benzoic acid (PubChem CID 42647323) has the molecular formula C9H6ClN3O2 and a molecular weight of 223.62 g/mol. Its IUPAC name is 3-chloro-4-(1,2,4-triazol-4-yl)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(1,2,4-triazol-4-yl)benzoic acid
PubChem CID42647323
Molecular FormulaC9H6ClN3O2
Molecular Weight223.62 g/mol
Exact Mass223.01
IUPAC Name3-chloro-4-(1,2,4-triazol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2cnnc2)c(Cl)c1
InChIInChI=1S/C9H6ClN3O2/c10-7-3-6(9(14)15)1-2-8(7)13-4-11-12-5-13/h1-5H,(H,14,15)
InChIKeySRICZEBOHJZEGQ-UHFFFAOYSA-N
XLogP1.62
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.62
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1H-1,2,4-Triazol-1-yl)benzoic acid
CID 736531
4-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid
CID 674161
2-chlorobenzyl 4-(4H-1,2,4-triazol-4-yl)benzoate
CID 935646
2-Chloro-5-(1,2,4-triazol-4-yl)benzoic acid
CID 3163391
4-(4H-1,2,4-triazol-4-yl)benzoic acid
CID 3163581
2-chloro-4-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid
CID 972294
2-methyl-4-(1H-1,2,4-triazol-1-yl)benzoic acid
CID 18795040
Methyl 2-chloro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate
CID 18795047
3-fluoro-4-(1H-1,2,4-triazol-1-yl)benzoic acid
CID 28604576
3-methyl-4-(1H-1,2,4-triazol-1-yl)benzoic acid
CID 54595665
3-(4H-1,2,4-triazol-4-yl)benzoic acid
CID 6484684
2-Fluoro-4-(1,2,4-triazol-1-yl)benzoic acid
CID 84674825

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1,2,4-triazol-4-yl)benzoic acid?
The IUPAC name of 3-chloro-4-(1,2,4-triazol-4-yl)benzoic acid (CID 42647323) is 3-chloro-4-(1,2,4-triazol-4-yl)benzoic acid.
What is the SMILES notation for 3-chloro-4-(1,2,4-triazol-4-yl)benzoic acid?
The canonical SMILES for 3-chloro-4-(1,2,4-triazol-4-yl)benzoic acid is O=C(O)c1ccc(-n2cnnc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(1,2,4-triazol-4-yl)benzoic acid?
The InChIKey is SRICZEBOHJZEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O2/c10-7-3-6(9(14)15)1-2-8(7)13-4-11-12-5-13/h1-5H,(H,14,15).
What are the key properties of 3-chloro-4-(1,2,4-triazol-4-yl)benzoic acid?
3-chloro-4-(1,2,4-triazol-4-yl)benzoic acid has a molecular weight of 223.62 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1,2,4-triazol-4-yl)benzoic acid is sourced from PubChem (CID 42647323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).