5-(oxolan-2-yl)-1-(1-phenylethyl)triazole-4-carboxylic acid

C15H17N3O3 — CID 82206155

IUPAC5-(oxolan-2-yl)-1-(1-phenylethyl)triazole-4-carboxylic acid
SMILESCC(c1ccccc1)n1nnc(C(=O)O)c1C1CCCO1
InChIInChI=1S/C15H17N3O3/c1-10(11-6-3-2-4-7-11)18-14(12-8-5-9-21-12)13(15(19)20)16-17-18/h2-4,6-7,10,12H,5,8-9H2,1H3,(H,19,20)
InChIKeyHHWOYLOUGIOHAF-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.44
Rot. Bonds4

About 5-(oxolan-2-yl)-1-(1-phenylethyl)triazole-4-carboxylic acid

5-(oxolan-2-yl)-1-(1-phenylethyl)triazole-4-carboxylic acid (PubChem CID 82206155) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 5-(oxolan-2-yl)-1-(1-phenylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(oxolan-2-yl)-1-(1-phenylethyl)triazole-4-carboxylic acid
PubChem CID82206155
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name5-(oxolan-2-yl)-1-(1-phenylethyl)triazole-4-carboxylic acid
SMILESCC(c1ccccc1)n1nnc(C(=O)O)c1C1CCCO1
InChIInChI=1S/C15H17N3O3/c1-10(11-6-3-2-4-7-11)18-14(12-8-5-9-21-12)13(15(19)20)16-17-18/h2-4,6-7,10,12H,5,8-9H2,1H3,(H,19,20)
InChIKeyHHWOYLOUGIOHAF-UHFFFAOYSA-N
XLogP2.44
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methylbutyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid
CID 82208161
1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid
CID 82201222
1-butyl-5-(oxolan-2-yl)triazole-4-carboxylic acid
CID 82205221
5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid
CID 82206153
5-(oxolan-2-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
CID 82210994
1-(1-carboxyethyl)-5-cyclobutyltriazole-4-carboxylic acid
CID 82202471
2-[(2S)-oxolan-2-yl]-1-[(1S)-1-phenylethyl]benzimidazole
CID 40692544
1-(2-methylphenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid
CID 82361459
(1S)-1-[(2R)-oxolan-2-yl]-1-phenylpropan-2-one
CID 134925712
1-[carboxy(phenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82204259
phenyl-[(2R)-4-[(1S)-1-phenylethyl]morpholin-2-yl]methanone
CID 71094651
cyclopropylmethyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321635

Frequently Asked Questions

What is the IUPAC name of 5-(oxolan-2-yl)-1-(1-phenylethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(oxolan-2-yl)-1-(1-phenylethyl)triazole-4-carboxylic acid (CID 82206155) is 5-(oxolan-2-yl)-1-(1-phenylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(oxolan-2-yl)-1-(1-phenylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(oxolan-2-yl)-1-(1-phenylethyl)triazole-4-carboxylic acid is CC(c1ccccc1)n1nnc(C(=O)O)c1C1CCCO1.
What is the InChIKey of 5-(oxolan-2-yl)-1-(1-phenylethyl)triazole-4-carboxylic acid?
The InChIKey is HHWOYLOUGIOHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10(11-6-3-2-4-7-11)18-14(12-8-5-9-21-12)13(15(19)20)16-17-18/h2-4,6-7,10,12H,5,8-9H2,1H3,(H,19,20).
What are the key properties of 5-(oxolan-2-yl)-1-(1-phenylethyl)triazole-4-carboxylic acid?
5-(oxolan-2-yl)-1-(1-phenylethyl)triazole-4-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxolan-2-yl)-1-(1-phenylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82206155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).