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

C11H11ClN4O2 — CID 116734779

IUPAC2-amino-3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(-c2ccc(Cl)cc2)nn1)C(=O)O
InChIInChI=1S/C11H11ClN4O2/c12-7-1-3-9(4-2-7)16-6-8(14-15-16)5-10(13)11(17)18/h1-4,6,10H,5,13H2,(H,17,18)
InChIKeyZEOMGSSULKERKR-UHFFFAOYSA-N
MW266.69 g/mol
LogP0.88
Rot. Bonds4

About 2-amino-3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid

2-amino-3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid (PubChem CID 116734779) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is 2-amino-3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid
PubChem CID116734779
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Name2-amino-3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(-c2ccc(Cl)cc2)nn1)C(=O)O
InChIInChI=1S/C11H11ClN4O2/c12-7-1-3-9(4-2-7)16-6-8(14-15-16)5-10(13)11(17)18/h1-4,6,10H,5,13H2,(H,17,18)
InChIKeyZEOMGSSULKERKR-UHFFFAOYSA-N
XLogP0.88
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid (CID 116734779) is 2-amino-3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid is NC(Cc1cn(-c2ccc(Cl)cc2)nn1)C(=O)O.
What is the InChIKey of 2-amino-3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid?
The InChIKey is ZEOMGSSULKERKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c12-7-1-3-9(4-2-7)16-6-8(14-15-16)5-10(13)11(17)18/h1-4,6,10H,5,13H2,(H,17,18).
What are the key properties of 2-amino-3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid?
2-amino-3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid has a molecular weight of 266.69 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(4-chlorophenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 116734779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).