1-[(3-bromothiophen-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid

C11H12BrN3O3S — CID 102645799

IUPAC1-[(3-bromothiophen-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
SMILESCOCCc1c(C(=O)O)nnn1Cc1sccc1Br
InChIInChI=1S/C11H12BrN3O3S/c1-18-4-2-8-10(11(16)17)13-14-15(8)6-9-7(12)3-5-19-9/h3,5H,2,4,6H2,1H3,(H,16,17)
InChIKeyYUQQOZFJQPYHDE-UHFFFAOYSA-N
MW346.21 g/mol
LogP2.04
Rot. Bonds6

About 1-[(3-bromothiophen-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid

1-[(3-bromothiophen-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid (PubChem CID 102645799) has the molecular formula C11H12BrN3O3S and a molecular weight of 346.21 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
PubChem CID102645799
Molecular FormulaC11H12BrN3O3S
Molecular Weight346.21 g/mol
Exact Mass344.98
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
SMILESCOCCc1c(C(=O)O)nnn1Cc1sccc1Br
InChIInChI=1S/C11H12BrN3O3S/c1-18-4-2-8-10(11(16)17)13-14-15(8)6-9-7(12)3-5-19-9/h3,5H,2,4,6H2,1H3,(H,16,17)
InChIKeyYUQQOZFJQPYHDE-UHFFFAOYSA-N
XLogP2.04
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-bromophenyl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645782
1-[(3-bromothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 102642531
5-(2-methoxyethyl)-1-[(6-methoxy-2-pyridinyl)methyl]triazole-4-carboxylic acid
CID 102645892
5-(2-methoxyethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid
CID 102645958
5-(2-methoxyethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 102645968
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
2-methylpropyl 1-[(3-bromothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103112821
1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645888
5-(2-methoxyethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
CID 102645880
1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645932
5-(2-methoxyethyl)-1-pentan-3-yltriazole-4-carboxylic acid
CID 102646007

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid (CID 102645799) is 1-[(3-bromothiophen-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid is COCCc1c(C(=O)O)nnn1Cc1sccc1Br.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid?
The InChIKey is YUQQOZFJQPYHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3S/c1-18-4-2-8-10(11(16)17)13-14-15(8)6-9-7(12)3-5-19-9/h3,5H,2,4,6H2,1H3,(H,16,17).
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid?
1-[(3-bromothiophen-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid has a molecular weight of 346.21 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102645799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).