5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylic acid

C11H11N3O2 — CID 43652519

IUPAC5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylic acid
SMILESCCc1nc(C(=O)O)nn1-c1ccccc1
InChIInChI=1S/C11H11N3O2/c1-2-9-12-10(11(15)16)13-14(9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,15,16)
InChIKeyFYEYFUIBSCBRKD-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.53
Rot. Bonds3

About 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylic acid

5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652519) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylic acid
PubChem CID43652519
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylic acid
SMILESCCc1nc(C(=O)O)nn1-c1ccccc1
InChIInChI=1S/C11H11N3O2/c1-2-9-12-10(11(15)16)13-14(9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,15,16)
InChIKeyFYEYFUIBSCBRKD-UHFFFAOYSA-N
XLogP1.53
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylic acid (CID 43652519) is 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylic acid is CCc1nc(C(=O)O)nn1-c1ccccc1.
What is the InChIKey of 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is FYEYFUIBSCBRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-2-9-12-10(11(15)16)13-14(9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,15,16).
What are the key properties of 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylic acid?
5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 217.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).