[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl acetate

C12H11ClFN3O2 — CID 142640449

IUPAC[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl acetate
SMILESCC(=O)OCc1nc(-c2c(F)cccc2Cl)nn1C
InChIInChI=1S/C12H11ClFN3O2/c1-7(18)19-6-10-15-12(16-17(10)2)11-8(13)4-3-5-9(11)14/h3-5H,6H2,1-2H3
InChIKeySIDASAMIAWQNPQ-UHFFFAOYSA-N
MW283.69 g/mol
LogP2.34
Rot. Bonds3

About [5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl acetate

[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl acetate (PubChem CID 142640449) has the molecular formula C12H11ClFN3O2 and a molecular weight of 283.69 g/mol. Its IUPAC name is [5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl acetate.

Molecular Properties

Compound Name[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl acetate
PubChem CID142640449
Molecular FormulaC12H11ClFN3O2
Molecular Weight283.69 g/mol
Exact Mass283.05
IUPAC Name[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl acetate
SMILESCC(=O)OCc1nc(-c2c(F)cccc2Cl)nn1C
InChIInChI=1S/C12H11ClFN3O2/c1-7(18)19-6-10-15-12(16-17(10)2)11-8(13)4-3-5-9(11)14/h3-5H,6H2,1-2H3
InChIKeySIDASAMIAWQNPQ-UHFFFAOYSA-N
XLogP2.34
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.69
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl acetate?
The IUPAC name of [5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl acetate (CID 142640449) is [5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl acetate.
What is the SMILES notation for [5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl acetate?
The canonical SMILES for [5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl acetate is CC(=O)OCc1nc(-c2c(F)cccc2Cl)nn1C.
What is the InChIKey of [5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl acetate?
The InChIKey is SIDASAMIAWQNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O2/c1-7(18)19-6-10-15-12(16-17(10)2)11-8(13)4-3-5-9(11)14/h3-5H,6H2,1-2H3.
What are the key properties of [5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl acetate?
[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl acetate has a molecular weight of 283.69 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl acetate is sourced from PubChem (CID 142640449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).