1-[(2-bromophenyl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid

C13H14BrN3O3 — CID 102645782

IUPAC1-[(2-bromophenyl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
SMILESCOCCc1c(C(=O)O)nnn1Cc1ccccc1Br
InChIInChI=1S/C13H14BrN3O3/c1-20-7-6-11-12(13(18)19)15-16-17(11)8-9-4-2-3-5-10(9)14/h2-5H,6-8H2,1H3,(H,18,19)
InChIKeyOFWYMJYHJYCUGZ-UHFFFAOYSA-N
MW340.18 g/mol
LogP1.98
Rot. Bonds6

About 1-[(2-bromophenyl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid

1-[(2-bromophenyl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid (PubChem CID 102645782) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
PubChem CID102645782
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name1-[(2-bromophenyl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
SMILESCOCCc1c(C(=O)O)nnn1Cc1ccccc1Br
InChIInChI=1S/C13H14BrN3O3/c1-20-7-6-11-12(13(18)19)15-16-17(11)8-9-4-2-3-5-10(9)14/h2-5H,6-8H2,1H3,(H,18,19)
InChIKeyOFWYMJYHJYCUGZ-UHFFFAOYSA-N
XLogP1.98
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-bromothiophen-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645799
2-methoxyethyl 1-[(2-bromophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 103111894
5-(2-methoxyethyl)-1-[(6-methoxy-2-pyridinyl)methyl]triazole-4-carboxylic acid
CID 102645892
5-(methoxymethyl)-1-(naphthalen-1-ylmethyl)triazole-4-carboxylic acid
CID 82202427
1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 56828774
5-(2-methoxyethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 102645968
5-(2-methoxyethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid
CID 102645958
5-(2-aminoethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 103118845
1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645888
1-[2-(diethylamino)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102646012
5-(2-methoxyethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 102645866
1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645932

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(2-bromophenyl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid (CID 102645782) is 1-[(2-bromophenyl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid is COCCc1c(C(=O)O)nnn1Cc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid?
The InChIKey is OFWYMJYHJYCUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-20-7-6-11-12(13(18)19)15-16-17(11)8-9-4-2-3-5-10(9)14/h2-5H,6-8H2,1H3,(H,18,19).
What are the key properties of 1-[(2-bromophenyl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid?
1-[(2-bromophenyl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid has a molecular weight of 340.18 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102645782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).