1-(2-bromo-5-chloro-4-methylphenyl)-5-propyltriazole-4-carboxylic acid

C13H13BrClN3O2 — CID 104724485

IUPAC1-(2-bromo-5-chloro-4-methylphenyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1-c1cc(Cl)c(C)cc1Br
InChIInChI=1S/C13H13BrClN3O2/c1-3-4-10-12(13(19)20)16-17-18(10)11-6-9(15)7(2)5-8(11)14/h5-6H,3-4H2,1-2H3,(H,19,20)
InChIKeyRURLRDRSJKUANX-UHFFFAOYSA-N
MW358.62 g/mol
LogP3.64
Rot. Bonds4

About 1-(2-bromo-5-chloro-4-methylphenyl)-5-propyltriazole-4-carboxylic acid

1-(2-bromo-5-chloro-4-methylphenyl)-5-propyltriazole-4-carboxylic acid (PubChem CID 104724485) has the molecular formula C13H13BrClN3O2 and a molecular weight of 358.62 g/mol. Its IUPAC name is 1-(2-bromo-5-chloro-4-methylphenyl)-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-5-chloro-4-methylphenyl)-5-propyltriazole-4-carboxylic acid
PubChem CID104724485
Molecular FormulaC13H13BrClN3O2
Molecular Weight358.62 g/mol
Exact Mass356.99
IUPAC Name1-(2-bromo-5-chloro-4-methylphenyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1-c1cc(Cl)c(C)cc1Br
InChIInChI=1S/C13H13BrClN3O2/c1-3-4-10-12(13(19)20)16-17-18(10)11-6-9(15)7(2)5-8(11)14/h5-6H,3-4H2,1-2H3,(H,19,20)
InChIKeyRURLRDRSJKUANX-UHFFFAOYSA-N
XLogP3.64
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.62
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid
CID 82757686
1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 102854092
5-propyl-1-(2,4,6-tribromophenyl)triazole-4-carboxylic acid
CID 43325169
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid
CID 43325121
1-(4-bromo-3-iodophenyl)-5-propyltriazole-4-carboxylic acid
CID 114260555
1-(5-chloro-2-nitrophenyl)-5-propyltriazole-4-carboxylic acid
CID 43381081
1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 43325118
N-[[1-(2-bromo-5-chloro-4-methylphenyl)tetrazol-5-yl]methyl]ethanamine
CID 113445682
1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-propyltriazole-4-carboxylic acid
CID 65475488
1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 104725036
1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 107886077
[1-(4-chloro-2-methoxy-5-methylphenyl)-5-propyltriazol-4-yl]methanol
CID 82197565

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-chloro-4-methylphenyl)-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-(2-bromo-5-chloro-4-methylphenyl)-5-propyltriazole-4-carboxylic acid (CID 104724485) is 1-(2-bromo-5-chloro-4-methylphenyl)-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-5-chloro-4-methylphenyl)-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-bromo-5-chloro-4-methylphenyl)-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1-c1cc(Cl)c(C)cc1Br.
What is the InChIKey of 1-(2-bromo-5-chloro-4-methylphenyl)-5-propyltriazole-4-carboxylic acid?
The InChIKey is RURLRDRSJKUANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O2/c1-3-4-10-12(13(19)20)16-17-18(10)11-6-9(15)7(2)5-8(11)14/h5-6H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 1-(2-bromo-5-chloro-4-methylphenyl)-5-propyltriazole-4-carboxylic acid?
1-(2-bromo-5-chloro-4-methylphenyl)-5-propyltriazole-4-carboxylic acid has a molecular weight of 358.62 g/mol, XLogP of 3.64, 4 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-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 104724485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).