1-[(2-chloro-6-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid

C11H9ClFN3O2 — CID 53193034

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cc1c(F)cccc1Cl
InChIInChI=1S/C11H9ClFN3O2/c1-6-10(11(17)18)14-15-16(6)5-7-8(12)3-2-4-9(7)13/h2-4H,5H2,1H3,(H,17,18)
InChIKeyCQXLEISFKIKHGZ-UHFFFAOYSA-N
MW269.66 g/mol
LogP2.13
Rot. Bonds3

About 1-[(2-chloro-6-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid

1-[(2-chloro-6-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 53193034) has the molecular formula C11H9ClFN3O2 and a molecular weight of 269.66 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid
PubChem CID53193034
Molecular FormulaC11H9ClFN3O2
Molecular Weight269.66 g/mol
Exact Mass269.04
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cc1c(F)cccc1Cl
InChIInChI=1S/C11H9ClFN3O2/c1-6-10(11(17)18)14-15-16(6)5-7-8(12)3-2-4-9(7)13/h2-4H,5H2,1H3,(H,17,18)
InChIKeyCQXLEISFKIKHGZ-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid (CID 53193034) is 1-[(2-chloro-6-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1Cc1c(F)cccc1Cl.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is CQXLEISFKIKHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3O2/c1-6-10(11(17)18)14-15-16(6)5-7-8(12)3-2-4-9(7)13/h2-4H,5H2,1H3,(H,17,18).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid?
1-[(2-chloro-6-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 269.66 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 53193034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).