1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid

C15H19N3O3 — CID 62055242

IUPAC1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1CCOc1ccccc1C
InChIInChI=1S/C15H19N3O3/c1-3-6-12-14(15(19)20)16-17-18(12)9-10-21-13-8-5-4-7-11(13)2/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,19,20)
InChIKeyVCCBOIKTBWUFHQ-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.32
Rot. Bonds7

About 1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid

1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid (PubChem CID 62055242) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid
PubChem CID62055242
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1CCOc1ccccc1C
InChIInChI=1S/C15H19N3O3/c1-3-6-12-14(15(19)20)16-17-18(12)9-10-21-13-8-5-4-7-11(13)2/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,19,20)
InChIKeyVCCBOIKTBWUFHQ-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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid (CID 62055242) is 1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1CCOc1ccccc1C.
What is the InChIKey of 1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid?
The InChIKey is VCCBOIKTBWUFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-6-12-14(15(19)20)16-17-18(12)9-10-21-13-8-5-4-7-11(13)2/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid?
1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-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-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 62055242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).