5-propyl-1-(2,4,6-tribromophenyl)triazole-4-carboxylic acid

C12H10Br3N3O2 — CID 43325169

IUPAC5-propyl-1-(2,4,6-tribromophenyl)triazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1-c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C12H10Br3N3O2/c1-2-3-9-10(12(19)20)16-17-18(9)11-7(14)4-6(13)5-8(11)15/h4-5H,2-3H2,1H3,(H,19,20)
InChIKeyIOGQXVBZZQMBCC-UHFFFAOYSA-N
MW467.94 g/mol
LogP4.21
Rot. Bonds4

About 5-propyl-1-(2,4,6-tribromophenyl)triazole-4-carboxylic acid

5-propyl-1-(2,4,6-tribromophenyl)triazole-4-carboxylic acid (PubChem CID 43325169) has the molecular formula C12H10Br3N3O2 and a molecular weight of 467.94 g/mol. Its IUPAC name is 5-propyl-1-(2,4,6-tribromophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-propyl-1-(2,4,6-tribromophenyl)triazole-4-carboxylic acid
PubChem CID43325169
Molecular FormulaC12H10Br3N3O2
Molecular Weight467.94 g/mol
Exact Mass464.83
IUPAC Name5-propyl-1-(2,4,6-tribromophenyl)triazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1-c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C12H10Br3N3O2/c1-2-3-9-10(12(19)20)16-17-18(9)11-7(14)4-6(13)5-8(11)15/h4-5H,2-3H2,1H3,(H,19,20)
InChIKeyIOGQXVBZZQMBCC-UHFFFAOYSA-N
XLogP4.21
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.94
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 102854092
1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid
CID 82757686
1-(4-bromo-3-iodophenyl)-5-propyltriazole-4-carboxylic acid
CID 114260555
1-(2-bromo-5-chloro-4-methylphenyl)-5-propyltriazole-4-carboxylic acid
CID 104724485
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid
CID 43325121
1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 43325118
1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-propyltriazole-4-carboxylic acid
CID 65475488
1-(1-ethylpyrazol-3-yl)-5-propyltriazole-4-carboxylic acid
CID 114250754
1-[(5-bromothiophen-3-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054399
1-(5-chloro-2-nitrophenyl)-5-propyltriazole-4-carboxylic acid
CID 43381081
1-(6-bromonaphthalen-2-yl)-5-ethyltriazole-4-carboxylic acid
CID 81266807
6-methyl-4-oxo-1-(2,4,6-tribromophenyl)pyridazine-3-carboxylic acid
CID 43154907

Frequently Asked Questions

What is the IUPAC name of 5-propyl-1-(2,4,6-tribromophenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-propyl-1-(2,4,6-tribromophenyl)triazole-4-carboxylic acid (CID 43325169) is 5-propyl-1-(2,4,6-tribromophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-propyl-1-(2,4,6-tribromophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-propyl-1-(2,4,6-tribromophenyl)triazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1-c1c(Br)cc(Br)cc1Br.
What is the InChIKey of 5-propyl-1-(2,4,6-tribromophenyl)triazole-4-carboxylic acid?
The InChIKey is IOGQXVBZZQMBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br3N3O2/c1-2-3-9-10(12(19)20)16-17-18(9)11-7(14)4-6(13)5-8(11)15/h4-5H,2-3H2,1H3,(H,19,20).
What are the key properties of 5-propyl-1-(2,4,6-tribromophenyl)triazole-4-carboxylic acid?
5-propyl-1-(2,4,6-tribromophenyl)triazole-4-carboxylic acid has a molecular weight of 467.94 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-1-(2,4,6-tribromophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 43325169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).