5-cyclopentyl-1-(2-phenylmethoxyethyl)triazole-4-carboxylic acid

C17H21N3O3 — CID 165486533

IUPAC5-cyclopentyl-1-(2-phenylmethoxyethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCOCc2ccccc2)c1C1CCCC1
InChIInChI=1S/C17H21N3O3/c21-17(22)15-16(14-8-4-5-9-14)20(19-18-15)10-11-23-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,21,22)
InChIKeyLIUALPHRXWHPHQ-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.85
Rot. Bonds7

About 5-cyclopentyl-1-(2-phenylmethoxyethyl)triazole-4-carboxylic acid

5-cyclopentyl-1-(2-phenylmethoxyethyl)triazole-4-carboxylic acid (PubChem CID 165486533) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 5-cyclopentyl-1-(2-phenylmethoxyethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopentyl-1-(2-phenylmethoxyethyl)triazole-4-carboxylic acid
PubChem CID165486533
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name5-cyclopentyl-1-(2-phenylmethoxyethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCOCc2ccccc2)c1C1CCCC1
InChIInChI=1S/C17H21N3O3/c21-17(22)15-16(14-8-4-5-9-14)20(19-18-15)10-11-23-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,21,22)
InChIKeyLIUALPHRXWHPHQ-UHFFFAOYSA-N
XLogP2.85
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid
CID 137425411
5-cyclobutyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid
CID 82202481
ethyl 5-cyclopropyl-1-(2-phenylethyl)triazole-4-carboxylate
CID 103106922
1-[(5-carboxyfuran-2-yl)methyl]-5-cyclohexyltriazole-4-carboxylic acid
CID 94946416
1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62055610
1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 55029564
1-(6-phenylmethoxyhexyl)piperidine-4-carboxamide
CID 139907384
5-cyclobutyl-1-[2-(cyclopentylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82202469
1-(4-methoxybutyl)-5-piperidin-4-yltriazole-4-carboxylic acid
CID 103123203
1-(2-amino-2-oxoethyl)-5-cyclopropyltriazole-4-carboxylic acid
CID 62053741
bis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate
CID 156599366
5-cyclopropyl-1-(4-methylpentyl)triazole-4-carboxylic acid
CID 83161633

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-1-(2-phenylmethoxyethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-cyclopentyl-1-(2-phenylmethoxyethyl)triazole-4-carboxylic acid (CID 165486533) is 5-cyclopentyl-1-(2-phenylmethoxyethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopentyl-1-(2-phenylmethoxyethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopentyl-1-(2-phenylmethoxyethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(CCOCc2ccccc2)c1C1CCCC1.
What is the InChIKey of 5-cyclopentyl-1-(2-phenylmethoxyethyl)triazole-4-carboxylic acid?
The InChIKey is LIUALPHRXWHPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-17(22)15-16(14-8-4-5-9-14)20(19-18-15)10-11-23-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,21,22).
What are the key properties of 5-cyclopentyl-1-(2-phenylmethoxyethyl)triazole-4-carboxylic acid?
5-cyclopentyl-1-(2-phenylmethoxyethyl)triazole-4-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-1-(2-phenylmethoxyethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 165486533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).