3-(2-methoxy-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C12H12F3N3O — CID 118473542

IUPAC3-(2-methoxy-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCOc1c(C)cccc1-c1ncn(CC(F)(F)F)n1
InChIInChI=1S/C12H12F3N3O/c1-8-4-3-5-9(10(8)19-2)11-16-7-18(17-11)6-12(13,14)15/h3-5,7H,6H2,1-2H3
InChIKeyYZUKCCPLXIFAJK-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.82
Rot. Bonds3

About 3-(2-methoxy-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

3-(2-methoxy-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 118473542) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 3-(2-methoxy-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methoxy-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID118473542
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name3-(2-methoxy-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCOc1c(C)cccc1-c1ncn(CC(F)(F)F)n1
InChIInChI=1S/C12H12F3N3O/c1-8-4-3-5-9(10(8)19-2)11-16-7-18(17-11)6-12(13,14)15/h3-5,7H,6H2,1-2H3
InChIKeyYZUKCCPLXIFAJK-UHFFFAOYSA-N
XLogP2.82
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-(2-methoxy-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 118473542) is 3-(2-methoxy-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2-methoxy-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-(2-methoxy-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is COc1c(C)cccc1-c1ncn(CC(F)(F)F)n1.
What is the InChIKey of 3-(2-methoxy-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is YZUKCCPLXIFAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-8-4-3-5-9(10(8)19-2)11-16-7-18(17-11)6-12(13,14)15/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-(2-methoxy-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-(2-methoxy-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 271.24 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 118473542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).