5-tert-butyl-1-(2-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid

C14H16ClN3O2 — CID 43652458

IUPAC5-tert-butyl-1-(2-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)nc2C(C)(C)C)c(Cl)c1
InChIInChI=1S/C14H16ClN3O2/c1-8-5-6-10(9(15)7-8)18-13(14(2,3)4)16-11(17-18)12(19)20/h5-7H,1-4H3,(H,19,20)
InChIKeyCABVOPLSUZSNJF-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.22
Rot. Bonds2

About 5-tert-butyl-1-(2-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid

5-tert-butyl-1-(2-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652458) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 5-tert-butyl-1-(2-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(2-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID43652458
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name5-tert-butyl-1-(2-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)nc2C(C)(C)C)c(Cl)c1
InChIInChI=1S/C14H16ClN3O2/c1-8-5-6-10(9(15)7-8)18-13(14(2,3)4)16-11(17-18)12(19)20/h5-7H,1-4H3,(H,19,20)
InChIKeyCABVOPLSUZSNJF-UHFFFAOYSA-N
XLogP3.22
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(2-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(2-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid (CID 43652458) is 5-tert-butyl-1-(2-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(2-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(2-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid is Cc1ccc(-n2nc(C(=O)O)nc2C(C)(C)C)c(Cl)c1.
What is the InChIKey of 5-tert-butyl-1-(2-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is CABVOPLSUZSNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-8-5-6-10(9(15)7-8)18-13(14(2,3)4)16-11(17-18)12(19)20/h5-7H,1-4H3,(H,19,20).
What are the key properties of 5-tert-butyl-1-(2-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
5-tert-butyl-1-(2-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 293.75 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(2-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).