1-[2-(2-methylpropoxy)ethyl]-5-phenyltriazole-4-carboxylic acid

C15H19N3O3 — CID 106456308

IUPAC1-[2-(2-methylpropoxy)ethyl]-5-phenyltriazole-4-carboxylic acid
SMILESCC(C)COCCn1nnc(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C15H19N3O3/c1-11(2)10-21-9-8-18-14(12-6-4-3-5-7-12)13(15(19)20)16-17-18/h3-7,11H,8-10H2,1-2H3,(H,19,20)
InChIKeyJXUNADSNWWVPPQ-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.32
Rot. Bonds7

About 1-[2-(2-methylpropoxy)ethyl]-5-phenyltriazole-4-carboxylic acid

1-[2-(2-methylpropoxy)ethyl]-5-phenyltriazole-4-carboxylic acid (PubChem CID 106456308) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-[2-(2-methylpropoxy)ethyl]-5-phenyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylpropoxy)ethyl]-5-phenyltriazole-4-carboxylic acid
PubChem CID106456308
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name1-[2-(2-methylpropoxy)ethyl]-5-phenyltriazole-4-carboxylic acid
SMILESCC(C)COCCn1nnc(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C15H19N3O3/c1-11(2)10-21-9-8-18-14(12-6-4-3-5-7-12)13(15(19)20)16-17-18/h3-7,11H,8-10H2,1-2H3,(H,19,20)
InChIKeyJXUNADSNWWVPPQ-UHFFFAOYSA-N
XLogP2.32
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.32
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

1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid
CID 102642587
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid
CID 82208170
1-[1-(2-methylpropyl)-5-phenyltriazol-4-yl]ethanone
CID 82208841
1-(2-ethoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 102642660
5-(4-aminophenyl)-1-(3-hydroxybutyl)triazole-4-carboxylic acid
CID 102643024
5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid
CID 103115139
5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
CID 102642594
1-(2-methoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 102642652
5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204834
1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82209012
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropoxy)ethyl]-5-phenyltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-methylpropoxy)ethyl]-5-phenyltriazole-4-carboxylic acid (CID 106456308) is 1-[2-(2-methylpropoxy)ethyl]-5-phenyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylpropoxy)ethyl]-5-phenyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylpropoxy)ethyl]-5-phenyltriazole-4-carboxylic acid is CC(C)COCCn1nnc(C(=O)O)c1-c1ccccc1.
What is the InChIKey of 1-[2-(2-methylpropoxy)ethyl]-5-phenyltriazole-4-carboxylic acid?
The InChIKey is JXUNADSNWWVPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-11(2)10-21-9-8-18-14(12-6-4-3-5-7-12)13(15(19)20)16-17-18/h3-7,11H,8-10H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(2-methylpropoxy)ethyl]-5-phenyltriazole-4-carboxylic acid?
1-[2-(2-methylpropoxy)ethyl]-5-phenyltriazole-4-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropoxy)ethyl]-5-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 106456308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).