5-ethyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid

C11H10IN3O2 — CID 43652557

IUPAC5-ethyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCCc1nc(C(=O)O)nn1-c1cccc(I)c1
InChIInChI=1S/C11H10IN3O2/c1-2-9-13-10(11(16)17)14-15(9)8-5-3-4-7(12)6-8/h3-6H,2H2,1H3,(H,16,17)
InChIKeyPAAGLAYUJQOKEO-UHFFFAOYSA-N
MW343.12 g/mol
LogP2.13
Rot. Bonds3

About 5-ethyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid

5-ethyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652557) has the molecular formula C11H10IN3O2 and a molecular weight of 343.12 g/mol. Its IUPAC name is 5-ethyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID43652557
Molecular FormulaC11H10IN3O2
Molecular Weight343.12 g/mol
Exact Mass342.98
IUPAC Name5-ethyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCCc1nc(C(=O)O)nn1-c1cccc(I)c1
InChIInChI=1S/C11H10IN3O2/c1-2-9-13-10(11(16)17)14-15(9)8-5-3-4-7(12)6-8/h3-6H,2H2,1H3,(H,16,17)
InChIKeyPAAGLAYUJQOKEO-UHFFFAOYSA-N
XLogP2.13
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.12
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652420
1-(6-bromonaphthalen-2-yl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 81267147
1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652653
5-ethyl-1-(4-propylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652368
1-(4-ethoxyphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652311
1-(4-butylphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652668
1-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole-3-carboxylic acid
CID 125457269
1-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 62812225
1-(4-chloro-2-fluorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652509
1-(3-hydroxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 115031139
5-propyl-1-(4-propylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652369
1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652436

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-ethyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid (CID 43652557) is 5-ethyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-ethyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid is CCc1nc(C(=O)O)nn1-c1cccc(I)c1.
What is the InChIKey of 5-ethyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is PAAGLAYUJQOKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10IN3O2/c1-2-9-13-10(11(16)17)14-15(9)8-5-3-4-7(12)6-8/h3-6H,2H2,1H3,(H,16,17).
What are the key properties of 5-ethyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid?
5-ethyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 343.12 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).