1-[3-(3-ethylphenoxy)propyl]-5-methyltriazole-4-carboxylic acid

C15H19N3O3 — CID 82224203

IUPAC1-[3-(3-ethylphenoxy)propyl]-5-methyltriazole-4-carboxylic acid
SMILESCCc1cccc(OCCCn2nnc(C(=O)O)c2C)c1
InChIInChI=1S/C15H19N3O3/c1-3-12-6-4-7-13(10-12)21-9-5-8-18-11(2)14(15(19)20)16-17-18/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,19,20)
InChIKeyJEDUDBXUDFNZTE-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.32
Rot. Bonds7

About 1-[3-(3-ethylphenoxy)propyl]-5-methyltriazole-4-carboxylic acid

1-[3-(3-ethylphenoxy)propyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 82224203) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-[3-(3-ethylphenoxy)propyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-ethylphenoxy)propyl]-5-methyltriazole-4-carboxylic acid
PubChem CID82224203
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name1-[3-(3-ethylphenoxy)propyl]-5-methyltriazole-4-carboxylic acid
SMILESCCc1cccc(OCCCn2nnc(C(=O)O)c2C)c1
InChIInChI=1S/C15H19N3O3/c1-3-12-6-4-7-13(10-12)21-9-5-8-18-11(2)14(15(19)20)16-17-18/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,19,20)
InChIKeyJEDUDBXUDFNZTE-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 ≤ 500289.34
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

5-methyl-1-[3-(3-propan-2-ylphenoxy)propyl]triazole-4-carboxylic acid
CID 82224215
1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid
CID 82224224
1-[2-(3,4-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
CID 82224228
5-tert-butyl-1-[3-(3-methylphenoxy)propyl]triazole-4-carboxylic acid
CID 94945157
1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
CID 62055401
4-(3-ethylphenoxy)butanamide
CID 82040637
ethyl 5-amino-1-[4-(3-methylphenoxy)butyl]triazole-4-carboxylate
CID 94945292
1-decyl-5-methyltriazole-4-carboxylic acid
CID 55049001
1-[4-(3-ethylphenoxy)butyl]piperidine;oxalic acid
CID 2922693
1-ethyl-3-(3-phenoxypropoxy)benzene
CID 64765118
methyl 5-amino-1-(3-phenoxypropyl)triazole-4-carboxylate
CID 82209428
1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid
CID 94944045

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-ethylphenoxy)propyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[3-(3-ethylphenoxy)propyl]-5-methyltriazole-4-carboxylic acid (CID 82224203) is 1-[3-(3-ethylphenoxy)propyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(3-ethylphenoxy)propyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(3-ethylphenoxy)propyl]-5-methyltriazole-4-carboxylic acid is CCc1cccc(OCCCn2nnc(C(=O)O)c2C)c1.
What is the InChIKey of 1-[3-(3-ethylphenoxy)propyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is JEDUDBXUDFNZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-12-6-4-7-13(10-12)21-9-5-8-18-11(2)14(15(19)20)16-17-18/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,19,20).
What are the key properties of 1-[3-(3-ethylphenoxy)propyl]-5-methyltriazole-4-carboxylic acid?
1-[3-(3-ethylphenoxy)propyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 289.34 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-[3-(3-ethylphenoxy)propyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 82224203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).