1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid

C12H19N3O3 — CID 102645888

IUPAC1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid
SMILESCOCCc1c(C(=O)O)nnn1CC1CCCC1
InChIInChI=1S/C12H19N3O3/c1-18-7-6-10-11(12(16)17)13-14-15(10)8-9-4-2-3-5-9/h9H,2-8H2,1H3,(H,16,17)
InChIKeyZNZGVIJLMVMLER-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.36
Rot. Bonds6

About 1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid

1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid (PubChem CID 102645888) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid
PubChem CID102645888
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid
SMILESCOCCc1c(C(=O)O)nnn1CC1CCCC1
InChIInChI=1S/C12H19N3O3/c1-18-7-6-10-11(12(16)17)13-14-15(10)8-9-4-2-3-5-9/h9H,2-8H2,1H3,(H,16,17)
InChIKeyZNZGVIJLMVMLER-UHFFFAOYSA-N
XLogP1.36
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(cyclobutylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643357
5-(2-methoxyethyl)-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylic acid
CID 107530783
1-[2-(diethylamino)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102646012
1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645932
5-(2-methoxyethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 102645968
1-(3,4-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102646076
5-(2-methoxyethyl)-1-pentan-3-yltriazole-4-carboxylic acid
CID 102646007
5-(2-methoxyethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid
CID 102645788
5-(2-cyclohexylethyl)-1-pentyltriazole-4-carboxylic acid
CID 82205617
5-(2-methoxyethyl)-1-[(6-methoxy-2-pyridinyl)methyl]triazole-4-carboxylic acid
CID 102645892
5-(2-methoxyethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
CID 102645880
1-(oxan-2-ylmethyl)-5-propyltriazole-4-carboxylic acid
CID 62055419

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid (CID 102645888) is 1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid is COCCc1c(C(=O)O)nnn1CC1CCCC1.
What is the InChIKey of 1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid?
The InChIKey is ZNZGVIJLMVMLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-18-7-6-10-11(12(16)17)13-14-15(10)8-9-4-2-3-5-9/h9H,2-8H2,1H3,(H,16,17).
What are the key properties of 1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid?
1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102645888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).