2-methoxy-3-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]aniline

C12H13F3N4O — CID 168859266

IUPAC2-methoxy-3-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]aniline
SMILESCOc1c(N)cccc1-c1nc(C)n(CC(F)(F)F)n1
InChIInChI=1S/C12H13F3N4O/c1-7-17-11(18-19(7)6-12(13,14)15)8-4-3-5-9(16)10(8)20-2/h3-5H,6,16H2,1-2H3
InChIKeyQNYLCTYNHFCKOZ-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.41
Rot. Bonds3

About 2-methoxy-3-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]aniline

2-methoxy-3-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]aniline (PubChem CID 168859266) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is 2-methoxy-3-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-methoxy-3-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]aniline
PubChem CID168859266
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name2-methoxy-3-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]aniline
SMILESCOc1c(N)cccc1-c1nc(C)n(CC(F)(F)F)n1
InChIInChI=1S/C12H13F3N4O/c1-7-17-11(18-19(7)6-12(13,14)15)8-4-3-5-9(16)10(8)20-2/h3-5H,6,16H2,1-2H3
InChIKeyQNYLCTYNHFCKOZ-UHFFFAOYSA-N
XLogP2.41
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-methoxy-3-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]aniline (CID 168859266) is 2-methoxy-3-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-methoxy-3-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-methoxy-3-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]aniline is COc1c(N)cccc1-c1nc(C)n(CC(F)(F)F)n1.
What is the InChIKey of 2-methoxy-3-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]aniline?
The InChIKey is QNYLCTYNHFCKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O/c1-7-17-11(18-19(7)6-12(13,14)15)8-4-3-5-9(16)10(8)20-2/h3-5H,6,16H2,1-2H3.
What are the key properties of 2-methoxy-3-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]aniline?
2-methoxy-3-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]aniline has a molecular weight of 286.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 168859266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).