5-methyl-1-[3-(3-propan-2-ylphenoxy)propyl]triazole-4-carboxylic acid

C16H21N3O3 — CID 82224215

IUPAC5-methyl-1-[3-(3-propan-2-ylphenoxy)propyl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CCCOc1cccc(C(C)C)c1
InChIInChI=1S/C16H21N3O3/c1-11(2)13-6-4-7-14(10-13)22-9-5-8-19-12(3)15(16(20)21)17-18-19/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,20,21)
InChIKeyYSKUQNPDDDMWEV-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.88
Rot. Bonds7

About 5-methyl-1-[3-(3-propan-2-ylphenoxy)propyl]triazole-4-carboxylic acid

5-methyl-1-[3-(3-propan-2-ylphenoxy)propyl]triazole-4-carboxylic acid (PubChem CID 82224215) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 5-methyl-1-[3-(3-propan-2-ylphenoxy)propyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[3-(3-propan-2-ylphenoxy)propyl]triazole-4-carboxylic acid
PubChem CID82224215
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name5-methyl-1-[3-(3-propan-2-ylphenoxy)propyl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CCCOc1cccc(C(C)C)c1
InChIInChI=1S/C16H21N3O3/c1-11(2)13-6-4-7-14(10-13)22-9-5-8-19-12(3)15(16(20)21)17-18-19/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,20,21)
InChIKeyYSKUQNPDDDMWEV-UHFFFAOYSA-N
XLogP2.88
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.88
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[3-(3-propan-2-ylphenoxy)propyl]triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-[3-(3-propan-2-ylphenoxy)propyl]triazole-4-carboxylic acid (CID 82224215) is 5-methyl-1-[3-(3-propan-2-ylphenoxy)propyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[3-(3-propan-2-ylphenoxy)propyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-[3-(3-propan-2-ylphenoxy)propyl]triazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1CCCOc1cccc(C(C)C)c1.
What is the InChIKey of 5-methyl-1-[3-(3-propan-2-ylphenoxy)propyl]triazole-4-carboxylic acid?
The InChIKey is YSKUQNPDDDMWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11(2)13-6-4-7-14(10-13)22-9-5-8-19-12(3)15(16(20)21)17-18-19/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,20,21).
What are the key properties of 5-methyl-1-[3-(3-propan-2-ylphenoxy)propyl]triazole-4-carboxylic acid?
5-methyl-1-[3-(3-propan-2-ylphenoxy)propyl]triazole-4-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[3-(3-propan-2-ylphenoxy)propyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82224215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).