1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid

C11H9BrFN3O2 — CID 79708610

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C11H9BrFN3O2/c1-6-10(11(17)18)14-15-16(6)5-7-2-8(12)4-9(13)3-7/h2-4H,5H2,1H3,(H,17,18)
InChIKeyFIKHLUOLUFBXBJ-UHFFFAOYSA-N
MW314.11 g/mol
LogP2.23
Rot. Bonds3

About 1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid

1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 79708610) has the molecular formula C11H9BrFN3O2 and a molecular weight of 314.11 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid
PubChem CID79708610
Molecular FormulaC11H9BrFN3O2
Molecular Weight314.11 g/mol
Exact Mass312.99
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C11H9BrFN3O2/c1-6-10(11(17)18)14-15-16(6)5-7-2-8(12)4-9(13)3-7/h2-4H,5H2,1H3,(H,17,18)
InChIKeyFIKHLUOLUFBXBJ-UHFFFAOYSA-N
XLogP2.23
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid (CID 79708610) is 1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1Cc1cc(F)cc(Br)c1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is FIKHLUOLUFBXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O2/c1-6-10(11(17)18)14-15-16(6)5-7-2-8(12)4-9(13)3-7/h2-4H,5H2,1H3,(H,17,18).
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid?
1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 314.11 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 79708610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).