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

C14H15BrClN3O2 — CID 104725026

IUPAC1-(2-bromo-5-chloro-4-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1cc(Br)c(-n2nc(C(=O)O)nc2C(C)(C)C)cc1Cl
InChIInChI=1S/C14H15BrClN3O2/c1-7-5-8(15)10(6-9(7)16)19-13(14(2,3)4)17-11(18-19)12(20)21/h5-6H,1-4H3,(H,20,21)
InChIKeyIJBCSWOBMCZPJC-UHFFFAOYSA-N
MW372.65 g/mol
LogP3.99
Rot. Bonds2

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

1-(2-bromo-5-chloro-4-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 104725026) has the molecular formula C14H15BrClN3O2 and a molecular weight of 372.65 g/mol. Its IUPAC name is 1-(2-bromo-5-chloro-4-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-5-chloro-4-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid
PubChem CID104725026
Molecular FormulaC14H15BrClN3O2
Molecular Weight372.65 g/mol
Exact Mass371.00
IUPAC Name1-(2-bromo-5-chloro-4-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1cc(Br)c(-n2nc(C(=O)O)nc2C(C)(C)C)cc1Cl
InChIInChI=1S/C14H15BrClN3O2/c1-7-5-8(15)10(6-9(7)16)19-13(14(2,3)4)17-11(18-19)12(20)21/h5-6H,1-4H3,(H,20,21)
InChIKeyIJBCSWOBMCZPJC-UHFFFAOYSA-N
XLogP3.99
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.65
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-2-chlorophenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid
CID 43652622
5-tert-butyl-1-(4-chloro-2-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652305
5-tert-butyl-1-(2-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652458
5-tert-butyl-1-(2,6-dibromo-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652529
5-tert-butyl-1-(2-chloro-4-iodophenyl)-1,2,4-triazole-3-carboxylic acid
CID 107607560
1-(4-bromo-3-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid
CID 43652676
5-tert-butyl-1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3-carboxylic acid
CID 107370175
1-(2,5-dichloro-4-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 104727978
1-(2-bromo-5-chloro-4-methylphenyl)-5-propyltriazole-4-carboxylic acid
CID 104724485
1-(2-bromo-5-chloro-4-methylphenyl)-5-methylpyrazol-3-amine
CID 102943093
1-(2-bromo-5-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 82766112
5-amino-1-(3-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817608

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-chloro-4-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-5-chloro-4-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid (CID 104725026) is 1-(2-bromo-5-chloro-4-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-5-chloro-4-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-5-chloro-4-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid is Cc1cc(Br)c(-n2nc(C(=O)O)nc2C(C)(C)C)cc1Cl.
What is the InChIKey of 1-(2-bromo-5-chloro-4-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is IJBCSWOBMCZPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClN3O2/c1-7-5-8(15)10(6-9(7)16)19-13(14(2,3)4)17-11(18-19)12(20)21/h5-6H,1-4H3,(H,20,21).
What are the key properties of 1-(2-bromo-5-chloro-4-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid?
1-(2-bromo-5-chloro-4-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 372.65 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-chloro-4-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 104725026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).