1-(3-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carboxylic acid

C14H14ClN3O2 — CID 82201401

IUPAC1-(3-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carboxylic acid
SMILESCc1c(Cl)cccc1-n1nnc(C(=O)O)c1C1CCC1
InChIInChI=1S/C14H14ClN3O2/c1-8-10(15)6-3-7-11(8)18-13(9-4-2-5-9)12(14(19)20)16-17-18/h3,6-7,9H,2,4-5H2,1H3,(H,19,20)
InChIKeyAWRRZFMMJMKSMN-UHFFFAOYSA-N
MW291.74 g/mol
LogP3.19
Rot. Bonds3

About 1-(3-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carboxylic acid

1-(3-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carboxylic acid (PubChem CID 82201401) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carboxylic acid
PubChem CID82201401
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name1-(3-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carboxylic acid
SMILESCc1c(Cl)cccc1-n1nnc(C(=O)O)c1C1CCC1
InChIInChI=1S/C14H14ClN3O2/c1-8-10(15)6-3-7-11(8)18-13(9-4-2-5-9)12(14(19)20)16-17-18/h3,6-7,9H,2,4-5H2,1H3,(H,19,20)
InChIKeyAWRRZFMMJMKSMN-UHFFFAOYSA-N
XLogP3.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carboxylic acid (CID 82201401) is 1-(3-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carboxylic acid is Cc1c(Cl)cccc1-n1nnc(C(=O)O)c1C1CCC1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carboxylic acid?
The InChIKey is AWRRZFMMJMKSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-8-10(15)6-3-7-11(8)18-13(9-4-2-5-9)12(14(19)20)16-17-18/h3,6-7,9H,2,4-5H2,1H3,(H,19,20).
What are the key properties of 1-(3-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carboxylic acid?
1-(3-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carboxylic acid has a molecular weight of 291.74 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carboxylic acid is sourced from PubChem (CID 82201401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).