2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid

C11H9ClFN3O2 — CID 155789577

IUPAC2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid
SMILESCn1nc(-c2ccc(Cl)c(F)c2)nc1CC(=O)O
InChIInChI=1S/C11H9ClFN3O2/c1-16-9(5-10(17)18)14-11(15-16)6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3,(H,17,18)
InChIKeyHLYJUMJVSBDQBK-UHFFFAOYSA-N
MW269.66 g/mol
LogP1.90
Rot. Bonds3

About 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid

2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid (PubChem CID 155789577) has the molecular formula C11H9ClFN3O2 and a molecular weight of 269.66 g/mol. Its IUPAC name is 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid
PubChem CID155789577
Molecular FormulaC11H9ClFN3O2
Molecular Weight269.66 g/mol
Exact Mass269.04
IUPAC Name2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid
SMILESCn1nc(-c2ccc(Cl)c(F)c2)nc1CC(=O)O
InChIInChI=1S/C11H9ClFN3O2/c1-16-9(5-10(17)18)14-11(15-16)6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3,(H,17,18)
InChIKeyHLYJUMJVSBDQBK-UHFFFAOYSA-N
XLogP1.90
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.66
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid?
The IUPAC name of 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid (CID 155789577) is 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid is Cn1nc(-c2ccc(Cl)c(F)c2)nc1CC(=O)O.
What is the InChIKey of 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid?
The InChIKey is HLYJUMJVSBDQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3O2/c1-16-9(5-10(17)18)14-11(15-16)6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3,(H,17,18).
What are the key properties of 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid?
2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid has a molecular weight of 269.66 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid is sourced from PubChem (CID 155789577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).