3-[3-(4-chlorophenyl)triazol-4-yl]-2-methylpropanoic acid

C12H12ClN3O2 — CID 117167425

IUPAC3-[3-(4-chlorophenyl)triazol-4-yl]-2-methylpropanoic acid
SMILESCC(Cc1cnnn1-c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H12ClN3O2/c1-8(12(17)18)6-11-7-14-15-16(11)10-4-2-9(13)3-5-10/h2-5,7-8H,6H2,1H3,(H,17,18)
InChIKeyNQTOIRRUWMVHBW-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.18
Rot. Bonds4

About 3-[3-(4-chlorophenyl)triazol-4-yl]-2-methylpropanoic acid

3-[3-(4-chlorophenyl)triazol-4-yl]-2-methylpropanoic acid (PubChem CID 117167425) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)triazol-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)triazol-4-yl]-2-methylpropanoic acid
PubChem CID117167425
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name3-[3-(4-chlorophenyl)triazol-4-yl]-2-methylpropanoic acid
SMILESCC(Cc1cnnn1-c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H12ClN3O2/c1-8(12(17)18)6-11-7-14-15-16(11)10-4-2-9(13)3-5-10/h2-5,7-8H,6H2,1H3,(H,17,18)
InChIKeyNQTOIRRUWMVHBW-UHFFFAOYSA-N
XLogP2.18
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)triazol-4-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(4-chlorophenyl)triazol-4-yl]-2-methylpropanoic acid (CID 117167425) is 3-[3-(4-chlorophenyl)triazol-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(4-chlorophenyl)triazol-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(4-chlorophenyl)triazol-4-yl]-2-methylpropanoic acid is CC(Cc1cnnn1-c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 3-[3-(4-chlorophenyl)triazol-4-yl]-2-methylpropanoic acid?
The InChIKey is NQTOIRRUWMVHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-8(12(17)18)6-11-7-14-15-16(11)10-4-2-9(13)3-5-10/h2-5,7-8H,6H2,1H3,(H,17,18).
What are the key properties of 3-[3-(4-chlorophenyl)triazol-4-yl]-2-methylpropanoic acid?
3-[3-(4-chlorophenyl)triazol-4-yl]-2-methylpropanoic acid has a molecular weight of 265.70 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)triazol-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 117167425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).