5-(2-aminoethyl)-1-[(3-bromo-5-fluorophenyl)methyl]triazole-4-carboxylic acid

C12H12BrFN4O2 — CID 103118885

IUPAC5-(2-aminoethyl)-1-[(3-bromo-5-fluorophenyl)methyl]triazole-4-carboxylic acid
SMILESNCCc1c(C(=O)O)nnn1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C12H12BrFN4O2/c13-8-3-7(4-9(14)5-8)6-18-10(1-2-15)11(12(19)20)16-17-18/h3-5H,1-2,6,15H2,(H,19,20)
InChIKeyMMIILODWBZETPY-UHFFFAOYSA-N
MW343.16 g/mol
LogP1.43
Rot. Bonds5

About 5-(2-aminoethyl)-1-[(3-bromo-5-fluorophenyl)methyl]triazole-4-carboxylic acid

5-(2-aminoethyl)-1-[(3-bromo-5-fluorophenyl)methyl]triazole-4-carboxylic acid (PubChem CID 103118885) has the molecular formula C12H12BrFN4O2 and a molecular weight of 343.16 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-[(3-bromo-5-fluorophenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-[(3-bromo-5-fluorophenyl)methyl]triazole-4-carboxylic acid
PubChem CID103118885
Molecular FormulaC12H12BrFN4O2
Molecular Weight343.16 g/mol
Exact Mass342.01
IUPAC Name5-(2-aminoethyl)-1-[(3-bromo-5-fluorophenyl)methyl]triazole-4-carboxylic acid
SMILESNCCc1c(C(=O)O)nnn1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C12H12BrFN4O2/c13-8-3-7(4-9(14)5-8)6-18-10(1-2-15)11(12(19)20)16-17-18/h3-5H,1-2,6,15H2,(H,19,20)
InChIKeyMMIILODWBZETPY-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

1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 79708610
5-(2-aminoethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 103118845
5-(2-aminoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 103119176
methyl 1-[(3-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate
CID 103105740
1-[(3-bromo-5-fluorophenyl)methyl]-5-propyltriazol-4-amine
CID 79711166
5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103119024
5-(3,5-difluorophenyl)-1-[(3,5-difluorophenyl)methyl]triazole-4-carboxylic acid
CID 56769221
5-(2-aminoethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole-4-carboxylic acid
CID 103118866
5-(2-aminoethyl)-1-(1,2,4-oxadiazol-3-ylmethyl)triazole-4-carboxylic acid
CID 103119448
methyl 5-(2-aminoethyl)-1-[(3,5-dimethylphenyl)methyl]triazole-4-carboxylate
CID 103118203
1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 107886077
5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 53366340

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-[(3-bromo-5-fluorophenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(2-aminoethyl)-1-[(3-bromo-5-fluorophenyl)methyl]triazole-4-carboxylic acid (CID 103118885) is 5-(2-aminoethyl)-1-[(3-bromo-5-fluorophenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-aminoethyl)-1-[(3-bromo-5-fluorophenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-aminoethyl)-1-[(3-bromo-5-fluorophenyl)methyl]triazole-4-carboxylic acid is NCCc1c(C(=O)O)nnn1Cc1cc(F)cc(Br)c1.
What is the InChIKey of 5-(2-aminoethyl)-1-[(3-bromo-5-fluorophenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is MMIILODWBZETPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4O2/c13-8-3-7(4-9(14)5-8)6-18-10(1-2-15)11(12(19)20)16-17-18/h3-5H,1-2,6,15H2,(H,19,20).
What are the key properties of 5-(2-aminoethyl)-1-[(3-bromo-5-fluorophenyl)methyl]triazole-4-carboxylic acid?
5-(2-aminoethyl)-1-[(3-bromo-5-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-[(3-bromo-5-fluorophenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103118885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).