5-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxylic acid

C10H7ClFN3O2 — CID 83655663

IUPAC5-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxylic acid
SMILESCn1nnc(C(=O)O)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H7ClFN3O2/c1-15-9(8(10(16)17)13-14-15)5-2-3-7(12)6(11)4-5/h2-4H,1H3,(H,16,17)
InChIKeyAAYKZRJYESSZTF-UHFFFAOYSA-N
MW255.64 g/mol
LogP1.97
Rot. Bonds2

About 5-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxylic acid

5-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxylic acid (PubChem CID 83655663) has the molecular formula C10H7ClFN3O2 and a molecular weight of 255.64 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxylic acid
PubChem CID83655663
Molecular FormulaC10H7ClFN3O2
Molecular Weight255.64 g/mol
Exact Mass255.02
IUPAC Name5-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxylic acid
SMILESCn1nnc(C(=O)O)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H7ClFN3O2/c1-15-9(8(10(16)17)13-14-15)5-2-3-7(12)6(11)4-5/h2-4H,1H3,(H,16,17)
InChIKeyAAYKZRJYESSZTF-UHFFFAOYSA-N
XLogP1.97
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.64
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxylic acid?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxylic acid (CID 83655663) is 5-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxylic acid is Cn1nnc(C(=O)O)c1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxylic acid?
The InChIKey is AAYKZRJYESSZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN3O2/c1-15-9(8(10(16)17)13-14-15)5-2-3-7(12)6(11)4-5/h2-4H,1H3,(H,16,17).
What are the key properties of 5-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxylic acid?
5-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxylic acid has a molecular weight of 255.64 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-1-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 83655663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).