5-ethyl-1-hydroxytriazole-4-carboxylic acid

C5H7N3O3 — CID 66632331

IUPAC5-ethyl-1-hydroxytriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1O
InChIInChI=1S/C5H7N3O3/c1-2-3-4(5(9)10)6-7-8(3)11/h11H,2H2,1H3,(H,9,10)
InChIKeyCAJDTKBTWCVPRX-UHFFFAOYSA-N
MW157.13 g/mol
LogP-0.22
Rot. Bonds2

About 5-ethyl-1-hydroxytriazole-4-carboxylic acid

5-ethyl-1-hydroxytriazole-4-carboxylic acid (PubChem CID 66632331) has the molecular formula C5H7N3O3 and a molecular weight of 157.13 g/mol. Its IUPAC name is 5-ethyl-1-hydroxytriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-hydroxytriazole-4-carboxylic acid
PubChem CID66632331
Molecular FormulaC5H7N3O3
Molecular Weight157.13 g/mol
Exact Mass157.05
IUPAC Name5-ethyl-1-hydroxytriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1O
InChIInChI=1S/C5H7N3O3/c1-2-3-4(5(9)10)6-7-8(3)11/h11H,2H2,1H3,(H,9,10)
InChIKeyCAJDTKBTWCVPRX-UHFFFAOYSA-N
XLogP-0.22
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.13
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylic acid
CID 62060604
5-ethyl-1-pentan-2-yltriazole-4-carboxylic acid
CID 107886070
1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid
CID 82211957
5-ethyl-1-hydroxytriazol-4-ol
CID 69327365
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611
5-ethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 82891911
5-ethyl-1-(2-hydroxyphenyl)triazole-4-carboxylic acid
CID 105492249
5-ethyl-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid
CID 62060940
1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid
CID 55031636
1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061079
1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid
CID 53489605
5-ethyl-1-(1-methylpyrazol-3-yl)triazole-4-carboxylic acid
CID 79778683

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-hydroxytriazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-hydroxytriazole-4-carboxylic acid (CID 66632331) is 5-ethyl-1-hydroxytriazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-hydroxytriazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-hydroxytriazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1O.
What is the InChIKey of 5-ethyl-1-hydroxytriazole-4-carboxylic acid?
The InChIKey is CAJDTKBTWCVPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O3/c1-2-3-4(5(9)10)6-7-8(3)11/h11H,2H2,1H3,(H,9,10).
What are the key properties of 5-ethyl-1-hydroxytriazole-4-carboxylic acid?
5-ethyl-1-hydroxytriazole-4-carboxylic acid has a molecular weight of 157.13 g/mol, XLogP of -0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-hydroxytriazole-4-carboxylic acid is sourced from PubChem (CID 66632331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).