3-[1-(4-chloro-2-iodophenyl)triazol-4-yl]propanoic acid

C11H9ClIN3O2 — CID 107626211

IUPAC3-[1-(4-chloro-2-iodophenyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2ccc(Cl)cc2I)nn1
InChIInChI=1S/C11H9ClIN3O2/c12-7-1-3-10(9(13)5-7)16-6-8(14-15-16)2-4-11(17)18/h1,3,5-6H,2,4H2,(H,17,18)
InChIKeyAIXKYFBYEUIDCV-UHFFFAOYSA-N
MW377.57 g/mol
LogP2.54
Rot. Bonds4

About 3-[1-(4-chloro-2-iodophenyl)triazol-4-yl]propanoic acid

3-[1-(4-chloro-2-iodophenyl)triazol-4-yl]propanoic acid (PubChem CID 107626211) has the molecular formula C11H9ClIN3O2 and a molecular weight of 377.57 g/mol. Its IUPAC name is 3-[1-(4-chloro-2-iodophenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-chloro-2-iodophenyl)triazol-4-yl]propanoic acid
PubChem CID107626211
Molecular FormulaC11H9ClIN3O2
Molecular Weight377.57 g/mol
Exact Mass376.94
IUPAC Name3-[1-(4-chloro-2-iodophenyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2ccc(Cl)cc2I)nn1
InChIInChI=1S/C11H9ClIN3O2/c12-7-1-3-10(9(13)5-7)16-6-8(14-15-16)2-4-11(17)18/h1,3,5-6H,2,4H2,(H,17,18)
InChIKeyAIXKYFBYEUIDCV-UHFFFAOYSA-N
XLogP2.54
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chloro-2-iodophenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(4-chloro-2-iodophenyl)triazol-4-yl]propanoic acid (CID 107626211) is 3-[1-(4-chloro-2-iodophenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-chloro-2-iodophenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-chloro-2-iodophenyl)triazol-4-yl]propanoic acid is O=C(O)CCc1cn(-c2ccc(Cl)cc2I)nn1.
What is the InChIKey of 3-[1-(4-chloro-2-iodophenyl)triazol-4-yl]propanoic acid?
The InChIKey is AIXKYFBYEUIDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClIN3O2/c12-7-1-3-10(9(13)5-7)16-6-8(14-15-16)2-4-11(17)18/h1,3,5-6H,2,4H2,(H,17,18).
What are the key properties of 3-[1-(4-chloro-2-iodophenyl)triazol-4-yl]propanoic acid?
3-[1-(4-chloro-2-iodophenyl)triazol-4-yl]propanoic acid has a molecular weight of 377.57 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chloro-2-iodophenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 107626211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).