5-(1-ethylpyrazol-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxylic acid

C12H17N5O4 — CID 102646370

IUPAC5-(1-ethylpyrazol-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxylic acid
SMILESCCn1cc(-c2c(C(=O)O)nnn2CCOCCO)cn1
InChIInChI=1S/C12H17N5O4/c1-2-16-8-9(7-13-16)11-10(12(19)20)14-15-17(11)3-5-21-6-4-18/h7-8,18H,2-6H2,1H3,(H,19,20)
InChIKeyXFDIJCUCHQQCMO-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.13
Rot. Bonds8

About 5-(1-ethylpyrazol-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxylic acid

5-(1-ethylpyrazol-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxylic acid (PubChem CID 102646370) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is 5-(1-ethylpyrazol-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-ethylpyrazol-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxylic acid
PubChem CID102646370
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Name5-(1-ethylpyrazol-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxylic acid
SMILESCCn1cc(-c2c(C(=O)O)nnn2CCOCCO)cn1
InChIInChI=1S/C12H17N5O4/c1-2-16-8-9(7-13-16)11-10(12(19)20)14-15-17(11)3-5-21-6-4-18/h7-8,18H,2-6H2,1H3,(H,19,20)
InChIKeyXFDIJCUCHQQCMO-UHFFFAOYSA-N
XLogP-0.13
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115105
5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid
CID 103115139
1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115090
1-[2-(2-methylpropoxy)ethyl]-5-phenyltriazole-4-carboxylic acid
CID 106456308
1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115147
5-(1-ethylpyrazol-4-yl)-1-(oxan-3-yl)triazole-4-carboxylic acid
CID 107137404
1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 82209873
5-(1-methylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
CID 103115124
1-(2-pyrazol-1-ylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645084
2-[2-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]ethoxy]ethanol
CID 111439622
1-[(5-chlorothiophen-2-yl)methyl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115219
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethylpyrazol-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(1-ethylpyrazol-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxylic acid (CID 102646370) is 5-(1-ethylpyrazol-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-ethylpyrazol-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(1-ethylpyrazol-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxylic acid is CCn1cc(-c2c(C(=O)O)nnn2CCOCCO)cn1.
What is the InChIKey of 5-(1-ethylpyrazol-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxylic acid?
The InChIKey is XFDIJCUCHQQCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O4/c1-2-16-8-9(7-13-16)11-10(12(19)20)14-15-17(11)3-5-21-6-4-18/h7-8,18H,2-6H2,1H3,(H,19,20).
What are the key properties of 5-(1-ethylpyrazol-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxylic acid?
5-(1-ethylpyrazol-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of -0.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylpyrazol-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102646370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).