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

C12H12BrFN4O2 — CID 103118845

IUPAC5-(2-aminoethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylic acid
SMILESNCCc1c(C(=O)O)nnn1Cc1ccc(F)cc1Br
InChIInChI=1S/C12H12BrFN4O2/c13-9-5-8(14)2-1-7(9)6-18-10(3-4-15)11(12(19)20)16-17-18/h1-2,5H,3-4,6,15H2,(H,19,20)
InChIKeyBFWRQJASFQPAHS-UHFFFAOYSA-N
MW343.16 g/mol
LogP1.43
Rot. Bonds5

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

5-(2-aminoethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylic acid (PubChem CID 103118845) has the molecular formula C12H12BrFN4O2 and a molecular weight of 343.16 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylic acid
PubChem CID103118845
Molecular FormulaC12H12BrFN4O2
Molecular Weight343.16 g/mol
Exact Mass342.01
IUPAC Name5-(2-aminoethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylic acid
SMILESNCCc1c(C(=O)O)nnn1Cc1ccc(F)cc1Br
InChIInChI=1S/C12H12BrFN4O2/c13-9-5-8(14)2-1-7(9)6-18-10(3-4-15)11(12(19)20)16-17-18/h1-2,5H,3-4,6,15H2,(H,19,20)
InChIKeyBFWRQJASFQPAHS-UHFFFAOYSA-N
XLogP1.43
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-aminoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 103119176
1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 53193049
5-(2-aminoethyl)-1-[(3-bromo-5-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 103118885
ethyl 5-(aminomethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylate
CID 103111054
1-[(2-bromo-4-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62056338
5-(aminomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103122265
1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 56828774
1-[(2-bromophenyl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645782
1-[(2-fluoro-4-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 102878634
1-[(2-bromo-5-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62054597
ethyl 5-(aminomethyl)-1-[(2,4-difluorophenyl)methyl]triazole-4-carboxylate
CID 103111505
5-(2-aminoethyl)-1-(2,2-difluoro-2-phenylethyl)triazole-4-carboxylic acid
CID 103118988

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(2-aminoethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylic acid (CID 103118845) is 5-(2-aminoethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-aminoethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-aminoethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylic acid is NCCc1c(C(=O)O)nnn1Cc1ccc(F)cc1Br.
What is the InChIKey of 5-(2-aminoethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is BFWRQJASFQPAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4O2/c13-9-5-8(14)2-1-7(9)6-18-10(3-4-15)11(12(19)20)16-17-18/h1-2,5H,3-4,6,15H2,(H,19,20).
What are the key properties of 5-(2-aminoethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylic acid?
5-(2-aminoethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 343.16 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103118845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).