1-[(2-bromo-4-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid

C13H11BrFN3O2 — CID 62056338

IUPAC1-[(2-bromo-4-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc(F)cc2Br)c1C1CC1
InChIInChI=1S/C13H11BrFN3O2/c14-10-5-9(15)4-3-8(10)6-18-12(7-1-2-7)11(13(19)20)16-17-18/h3-5,7H,1-2,6H2,(H,19,20)
InChIKeyFVFNBSCSFFLMOH-UHFFFAOYSA-N
MW340.15 g/mol
LogP2.80
Rot. Bonds4

About 1-[(2-bromo-4-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid

1-[(2-bromo-4-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid (PubChem CID 62056338) has the molecular formula C13H11BrFN3O2 and a molecular weight of 340.15 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
PubChem CID62056338
Molecular FormulaC13H11BrFN3O2
Molecular Weight340.15 g/mol
Exact Mass339.00
IUPAC Name1-[(2-bromo-4-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc(F)cc2Br)c1C1CC1
InChIInChI=1S/C13H11BrFN3O2/c14-10-5-9(15)4-3-8(10)6-18-12(7-1-2-7)11(13(19)20)16-17-18/h3-5,7H,1-2,6H2,(H,19,20)
InChIKeyFVFNBSCSFFLMOH-UHFFFAOYSA-N
XLogP2.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-bromo-5-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62054597
1-[(5-chloro-2-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 103049539
5-(2-aminoethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 103118845
1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 55029564
1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62055610
1-(2-bromo-4,6-difluorophenyl)-5-cyclopropyltriazole-4-carboxylic acid
CID 43347815
1-(2-amino-2-oxoethyl)-5-cyclopropyltriazole-4-carboxylic acid
CID 62053741
5-cyclobutyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid
CID 82202481
ethyl 5-(aminomethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylate
CID 103111054
5-cyclopropyl-1-ethyltriazole-4-carboxylic acid
CID 62055602
5-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylic acid
CID 62055273
5-cyclobutyl-1-[2-(4-fluoroanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 94935481

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid (CID 62056338) is 1-[(2-bromo-4-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid is O=C(O)c1nnn(Cc2ccc(F)cc2Br)c1C1CC1.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid?
The InChIKey is FVFNBSCSFFLMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O2/c14-10-5-9(15)4-3-8(10)6-18-12(7-1-2-7)11(13(19)20)16-17-18/h3-5,7H,1-2,6H2,(H,19,20).
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid?
1-[(2-bromo-4-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid has a molecular weight of 340.15 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid is sourced from PubChem (CID 62056338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).