3-chloro-5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole

C7H9ClF3N3O — CID 63827951

IUPAC3-chloro-5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESCc1nnc(Cl)n1CCOCC(F)(F)F
InChIInChI=1S/C7H9ClF3N3O/c1-5-12-13-6(8)14(5)2-3-15-4-7(9,10)11/h2-4H2,1H3
InChIKeyGOFVGKJIFDEAGU-UHFFFAOYSA-N
MW243.62 g/mol
LogP1.82
Rot. Bonds4

About 3-chloro-5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole

3-chloro-5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (PubChem CID 63827951) has the molecular formula C7H9ClF3N3O and a molecular weight of 243.62 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
PubChem CID63827951
Molecular FormulaC7H9ClF3N3O
Molecular Weight243.62 g/mol
Exact Mass243.04
IUPAC Name3-chloro-5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESCc1nnc(Cl)n1CCOCC(F)(F)F
InChIInChI=1S/C7H9ClF3N3O/c1-5-12-13-6(8)14(5)2-3-15-4-7(9,10)11/h2-4H2,1H3
InChIKeyGOFVGKJIFDEAGU-UHFFFAOYSA-N
XLogP1.82
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.62
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 3-chloro-5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (CID 63827951) is 3-chloro-5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is Cc1nnc(Cl)n1CCOCC(F)(F)F.
What is the InChIKey of 3-chloro-5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The InChIKey is GOFVGKJIFDEAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF3N3O/c1-5-12-13-6(8)14(5)2-3-15-4-7(9,10)11/h2-4H2,1H3.
What are the key properties of 3-chloro-5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
3-chloro-5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole has a molecular weight of 243.62 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 63827951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).