1-(2-butoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid

C13H23N3O3 — CID 102645500

IUPAC1-(2-butoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCCCCOCCn1nnc(C(=O)O)c1CC(C)C
InChIInChI=1S/C13H23N3O3/c1-4-5-7-19-8-6-16-11(9-10(2)3)12(13(17)18)14-15-16/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyWRJAZJUSSZBPFJ-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.99
Rot. Bonds9

About 1-(2-butoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid

1-(2-butoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid (PubChem CID 102645500) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-butoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
PubChem CID102645500
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name1-(2-butoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCCCCOCCn1nnc(C(=O)O)c1CC(C)C
InChIInChI=1S/C13H23N3O3/c1-4-5-7-19-8-6-16-11(9-10(2)3)12(13(17)18)14-15-16/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyWRJAZJUSSZBPFJ-UHFFFAOYSA-N
XLogP1.99
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.99
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-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645594
5-(aminomethyl)-1-(2-propoxyethyl)triazole-4-carboxylic acid
CID 106456374
1-[3-(dimethylamino)propyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645517
ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108138
1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82202252
2-methylpropyl 1-(2-butoxyethyl)-5-methyltriazole-4-carboxylate
CID 103112823
methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646087
5-butyl-1-pentyltriazole-4-carboxylic acid
CID 82205585
1-[2-(dipropylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 94942316
1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645623
1-(3-amino-2-methyl-3-oxopropyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645494
1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-butoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid (CID 102645500) is 1-(2-butoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-butoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-butoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid is CCCCOCCn1nnc(C(=O)O)c1CC(C)C.
What is the InChIKey of 1-(2-butoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid?
The InChIKey is WRJAZJUSSZBPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-4-5-7-19-8-6-16-11(9-10(2)3)12(13(17)18)14-15-16/h10H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 1-(2-butoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid?
1-(2-butoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102645500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).