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

C12H11ClFN3O2 — CID 53193039

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1Cc1c(F)cccc1Cl
InChIInChI=1S/C12H11ClFN3O2/c1-2-10-11(12(18)19)15-16-17(10)6-7-8(13)4-3-5-9(7)14/h3-5H,2,6H2,1H3,(H,18,19)
InChIKeyQLOBHAIYJHKVBT-UHFFFAOYSA-N
MW283.69 g/mol
LogP2.38
Rot. Bonds4

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

1-[(2-chloro-6-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylic acid (PubChem CID 53193039) has the molecular formula C12H11ClFN3O2 and a molecular weight of 283.69 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylic acid
PubChem CID53193039
Molecular FormulaC12H11ClFN3O2
Molecular Weight283.69 g/mol
Exact Mass283.05
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1Cc1c(F)cccc1Cl
InChIInChI=1S/C12H11ClFN3O2/c1-2-10-11(12(18)19)15-16-17(10)6-7-8(13)4-3-5-9(7)14/h3-5H,2,6H2,1H3,(H,18,19)
InChIKeyQLOBHAIYJHKVBT-UHFFFAOYSA-N
XLogP2.38
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.69
LogP ≤ 52.38
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-ethyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylic acid (CID 53193039) is 1-[(2-chloro-6-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1Cc1c(F)cccc1Cl.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylic acid?
The InChIKey is QLOBHAIYJHKVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O2/c1-2-10-11(12(18)19)15-16-17(10)6-7-8(13)4-3-5-9(7)14/h3-5H,2,6H2,1H3,(H,18,19).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylic acid?
1-[(2-chloro-6-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylic acid has a molecular weight of 283.69 g/mol, XLogP of 2.38, 4 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-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 53193039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).