5-tert-butyl-1-[3-(3-methylphenoxy)propyl]triazole-4-carboxylic acid

C17H23N3O3 — CID 94945157

IUPAC5-tert-butyl-1-[3-(3-methylphenoxy)propyl]triazole-4-carboxylic acid
SMILESCc1cccc(OCCCn2nnc(C(=O)O)c2C(C)(C)C)c1
InChIInChI=1S/C17H23N3O3/c1-12-7-5-8-13(11-12)23-10-6-9-20-15(17(2,3)4)14(16(21)22)18-19-20/h5,7-8,11H,6,9-10H2,1-4H3,(H,21,22)
InChIKeyFWICYMBQXBWUOV-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.05
Rot. Bonds6

About 5-tert-butyl-1-[3-(3-methylphenoxy)propyl]triazole-4-carboxylic acid

5-tert-butyl-1-[3-(3-methylphenoxy)propyl]triazole-4-carboxylic acid (PubChem CID 94945157) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 5-tert-butyl-1-[3-(3-methylphenoxy)propyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-[3-(3-methylphenoxy)propyl]triazole-4-carboxylic acid
PubChem CID94945157
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name5-tert-butyl-1-[3-(3-methylphenoxy)propyl]triazole-4-carboxylic acid
SMILESCc1cccc(OCCCn2nnc(C(=O)O)c2C(C)(C)C)c1
InChIInChI=1S/C17H23N3O3/c1-12-7-5-8-13(11-12)23-10-6-9-20-15(17(2,3)4)14(16(21)22)18-19-20/h5,7-8,11H,6,9-10H2,1-4H3,(H,21,22)
InChIKeyFWICYMBQXBWUOV-UHFFFAOYSA-N
XLogP3.05
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.05
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

ethyl 5-amino-1-[4-(3-methylphenoxy)butyl]triazole-4-carboxylate
CID 94945292
1-[3-(3-ethylphenoxy)propyl]-5-methyltriazole-4-carboxylic acid
CID 82224203
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
propan-2-yl 5-amino-1-[2-(3-methylphenoxy)ethyl]triazole-4-carboxylate
CID 82209134
2-[2-(3-methylphenoxy)ethyl]pyrimidine-5-carboxylic acid
CID 82168732
2,2-dimethyl-3-[2-(3-methylphenoxy)ethylamino]propanoic acid
CID 79624459
5-methyl-2-[2-(3-methylphenoxy)ethyl]pyrazole-3-carboxylic acid
CID 82301521
[5-ethyl-1-[3-(3-methylphenoxy)propyl]triazol-4-yl]methanamine
CID 82209561
2-[4-[3-(3-methylphenoxy)propyl]piperazin-1-yl]ethanol
CID 60669962
5-tert-butyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylic acid
CID 62059141
1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid
CID 43441464

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[3-(3-methylphenoxy)propyl]triazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-[3-(3-methylphenoxy)propyl]triazole-4-carboxylic acid (CID 94945157) is 5-tert-butyl-1-[3-(3-methylphenoxy)propyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-[3-(3-methylphenoxy)propyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-[3-(3-methylphenoxy)propyl]triazole-4-carboxylic acid is Cc1cccc(OCCCn2nnc(C(=O)O)c2C(C)(C)C)c1.
What is the InChIKey of 5-tert-butyl-1-[3-(3-methylphenoxy)propyl]triazole-4-carboxylic acid?
The InChIKey is FWICYMBQXBWUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12-7-5-8-13(11-12)23-10-6-9-20-15(17(2,3)4)14(16(21)22)18-19-20/h5,7-8,11H,6,9-10H2,1-4H3,(H,21,22).
What are the key properties of 5-tert-butyl-1-[3-(3-methylphenoxy)propyl]triazole-4-carboxylic acid?
5-tert-butyl-1-[3-(3-methylphenoxy)propyl]triazole-4-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[3-(3-methylphenoxy)propyl]triazole-4-carboxylic acid is sourced from PubChem (CID 94945157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).