3-(triazol-1-yl)-5-(trifluoromethyl)aniline

C9H7F3N4 — CID 59199733

IUPAC3-(triazol-1-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(-n2ccnn2)cc(C(F)(F)F)c1
InChIInChI=1S/C9H7F3N4/c10-9(11,12)6-3-7(13)5-8(4-6)16-2-1-14-15-16/h1-5H,13H2
InChIKeyZRBXUFFVHZOKQB-UHFFFAOYSA-N
MW228.18 g/mol
LogP1.87
Rot. Bonds1

About 3-(triazol-1-yl)-5-(trifluoromethyl)aniline

3-(triazol-1-yl)-5-(trifluoromethyl)aniline (PubChem CID 59199733) has the molecular formula C9H7F3N4 and a molecular weight of 228.18 g/mol. Its IUPAC name is 3-(triazol-1-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(triazol-1-yl)-5-(trifluoromethyl)aniline
PubChem CID59199733
Molecular FormulaC9H7F3N4
Molecular Weight228.18 g/mol
Exact Mass228.06
IUPAC Name3-(triazol-1-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(-n2ccnn2)cc(C(F)(F)F)c1
InChIInChI=1S/C9H7F3N4/c10-9(11,12)6-3-7(13)5-8(4-6)16-2-1-14-15-16/h1-5H,13H2
InChIKeyZRBXUFFVHZOKQB-UHFFFAOYSA-N
XLogP1.87
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(triazol-1-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-(triazol-1-yl)-5-(trifluoromethyl)aniline (CID 59199733) is 3-(triazol-1-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(triazol-1-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-(triazol-1-yl)-5-(trifluoromethyl)aniline is Nc1cc(-n2ccnn2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(triazol-1-yl)-5-(trifluoromethyl)aniline?
The InChIKey is ZRBXUFFVHZOKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4/c10-9(11,12)6-3-7(13)5-8(4-6)16-2-1-14-15-16/h1-5H,13H2.
What are the key properties of 3-(triazol-1-yl)-5-(trifluoromethyl)aniline?
3-(triazol-1-yl)-5-(trifluoromethyl)aniline has a molecular weight of 228.18 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(triazol-1-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 59199733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).