2-[1-(2,6-dichlorophenyl)-5-methyltriazol-4-yl]acetic acid

C11H9Cl2N3O2 — CID 65499842

IUPAC2-[1-(2,6-dichlorophenyl)-5-methyltriazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)nnn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C11H9Cl2N3O2/c1-6-9(5-10(17)18)14-15-16(6)11-7(12)3-2-4-8(11)13/h2-4H,5H2,1H3,(H,17,18)
InChIKeyJHKBYVBVGFTMTB-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.51
Rot. Bonds3

About 2-[1-(2,6-dichlorophenyl)-5-methyltriazol-4-yl]acetic acid

2-[1-(2,6-dichlorophenyl)-5-methyltriazol-4-yl]acetic acid (PubChem CID 65499842) has the molecular formula C11H9Cl2N3O2 and a molecular weight of 286.12 g/mol. Its IUPAC name is 2-[1-(2,6-dichlorophenyl)-5-methyltriazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,6-dichlorophenyl)-5-methyltriazol-4-yl]acetic acid
PubChem CID65499842
Molecular FormulaC11H9Cl2N3O2
Molecular Weight286.12 g/mol
Exact Mass285.01
IUPAC Name2-[1-(2,6-dichlorophenyl)-5-methyltriazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)nnn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C11H9Cl2N3O2/c1-6-9(5-10(17)18)14-15-16(6)11-7(12)3-2-4-8(11)13/h2-4H,5H2,1H3,(H,17,18)
InChIKeyJHKBYVBVGFTMTB-UHFFFAOYSA-N
XLogP2.51
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-dichlorophenyl)-5-methyltriazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2,6-dichlorophenyl)-5-methyltriazol-4-yl]acetic acid (CID 65499842) is 2-[1-(2,6-dichlorophenyl)-5-methyltriazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,6-dichlorophenyl)-5-methyltriazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2,6-dichlorophenyl)-5-methyltriazol-4-yl]acetic acid is Cc1c(CC(=O)O)nnn1-c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[1-(2,6-dichlorophenyl)-5-methyltriazol-4-yl]acetic acid?
The InChIKey is JHKBYVBVGFTMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O2/c1-6-9(5-10(17)18)14-15-16(6)11-7(12)3-2-4-8(11)13/h2-4H,5H2,1H3,(H,17,18).
What are the key properties of 2-[1-(2,6-dichlorophenyl)-5-methyltriazol-4-yl]acetic acid?
2-[1-(2,6-dichlorophenyl)-5-methyltriazol-4-yl]acetic acid has a molecular weight of 286.12 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-dichlorophenyl)-5-methyltriazol-4-yl]acetic acid is sourced from PubChem (CID 65499842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).