1-(2-ethoxyethyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid

C13H19N5O3 — CID 103119548

IUPAC1-(2-ethoxyethyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid
SMILESCCOCCn1nnc(C(=O)O)c1-c1c(C)nn(C)c1C
InChIInChI=1S/C13H19N5O3/c1-5-21-7-6-18-12(11(13(19)20)14-16-18)10-8(2)15-17(4)9(10)3/h5-7H2,1-4H3,(H,19,20)
InChIKeyWSVMDWMOJAJFLP-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.03
Rot. Bonds6

About 1-(2-ethoxyethyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid

1-(2-ethoxyethyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid (PubChem CID 103119548) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid
PubChem CID103119548
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name1-(2-ethoxyethyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid
SMILESCCOCCn1nnc(C(=O)O)c1-c1c(C)nn(C)c1C
InChIInChI=1S/C13H19N5O3/c1-5-21-7-6-18-12(11(13(19)20)14-16-18)10-8(2)15-17(4)9(10)3/h5-7H2,1-4H3,(H,19,20)
InChIKeyWSVMDWMOJAJFLP-UHFFFAOYSA-N
XLogP1.03
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxypropyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103119619
1-pentan-3-yl-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103119683
1-(1-methoxypropan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103119948
1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645594
1-(2-ethoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 102642660
1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115105
1-[2-(2-methylpropoxy)ethyl]-5-phenyltriazole-4-carboxylic acid
CID 106456308
ethyl 1-(2-ethoxyethyl)-5-propyltriazole-4-carboxylate
CID 103106077
ethyl 1-(2-ethoxyethyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116657
1-(2-ethoxyethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid
CID 103120436
1-(3-ethoxypropyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643218
5-(difluoromethyl)-1-(3-ethoxypropyl)triazole-4-carboxylic acid
CID 102644469

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-ethoxyethyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid (CID 103119548) is 1-(2-ethoxyethyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-ethoxyethyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-ethoxyethyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid is CCOCCn1nnc(C(=O)O)c1-c1c(C)nn(C)c1C.
What is the InChIKey of 1-(2-ethoxyethyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid?
The InChIKey is WSVMDWMOJAJFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-5-21-7-6-18-12(11(13(19)20)14-16-18)10-8(2)15-17(4)9(10)3/h5-7H2,1-4H3,(H,19,20).
What are the key properties of 1-(2-ethoxyethyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid?
1-(2-ethoxyethyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid has a molecular weight of 293.33 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 103119548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).