1-(2-chloro-4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

C11H9ClFN3O2 — CID 53193036

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCC1=C(N=NN1CC2=C(C=C(C=C2)F)Cl)C(=O)O
InChIInChI=1S/C11H9ClFN3O2/c1-6-10(11(17)18)14-15-16(6)5-7-2-3-8(13)4-9(7)12/h2-4H,5H2,1H3,(H,17,18)
InChIKeyYHCDFRVMMQJSRX-UHFFFAOYSA-N
MW269.66 g/mol
LogP2.30
Rot. Bonds3

About 1-(2-chloro-4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

1-(2-chloro-4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid (PubChem CID 53193036) has the molecular formula C11H9ClFN3O2 and a molecular weight of 269.66 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
PubChem CID53193036
Molecular FormulaC11H9ClFN3O2
Molecular Weight269.66 g/mol
Exact Mass269.04
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCC1=C(N=NN1CC2=C(C=C(C=C2)F)Cl)C(=O)O
InChIInChI=1S/C11H9ClFN3O2/c1-6-10(11(17)18)14-15-16(6)5-7-2-3-8(13)4-9(7)12/h2-4H,5H2,1H3,(H,17,18)
InChIKeyYHCDFRVMMQJSRX-UHFFFAOYSA-N
XLogP2.30
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity321

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.66
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid?
The IUPAC name of 1-(2-chloro-4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid (CID 53193036) is 1-[(2-chloro-4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-chloro-4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid is CC1=C(N=NN1CC2=C(C=C(C=C2)F)Cl)C(=O)O.
What is the InChIKey of 1-(2-chloro-4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid?
The InChIKey is YHCDFRVMMQJSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3O2/c1-6-10(11(17)18)14-15-16(6)5-7-2-3-8(13)4-9(7)12/h2-4H,5H2,1H3,(H,17,18).
What are the key properties of 1-(2-chloro-4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid?
1-(2-chloro-4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid has a molecular weight of 269.66 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid is sourced from PubChem (CID 53193036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).