3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid

C11H10ClN3O2 — CID 82369477

IUPAC3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C11H10ClN3O2/c12-8-1-4-10(5-2-8)15-7-9(13-14-15)3-6-11(16)17/h1-2,4-5,7H,3,6H2,(H,16,17)
InChIKeyGMANERNROQWTSO-UHFFFAOYSA-N
MW251.67 g/mol
LogP1.94
Rot. Bonds4

About 3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid

3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid (PubChem CID 82369477) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid
PubChem CID82369477
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C11H10ClN3O2/c12-8-1-4-10(5-2-8)15-7-9(13-14-15)3-6-11(16)17/h1-2,4-5,7H,3,6H2,(H,16,17)
InChIKeyGMANERNROQWTSO-UHFFFAOYSA-N
XLogP1.94
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid (CID 82369477) is 3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid is O=C(O)CCc1cn(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of 3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid?
The InChIKey is GMANERNROQWTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c12-8-1-4-10(5-2-8)15-7-9(13-14-15)3-6-11(16)17/h1-2,4-5,7H,3,6H2,(H,16,17).
What are the key properties of 3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid?
3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid has a molecular weight of 251.67 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 82369477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).