4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]aniline

C9H7F3N4 — CID 59588100

IUPAC4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]aniline
SMILESNc1ccc(-n2cnc(C(F)(F)F)n2)cc1
InChIInChI=1S/C9H7F3N4/c10-9(11,12)8-14-5-16(15-8)7-3-1-6(13)2-4-7/h1-5H,13H2
InChIKeyFNTYAWQHISNDTK-UHFFFAOYSA-N
MW228.18 g/mol
LogP1.87
Rot. Bonds1

About 4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]aniline

4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]aniline (PubChem CID 59588100) has the molecular formula C9H7F3N4 and a molecular weight of 228.18 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]aniline.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]aniline
PubChem CID59588100
Molecular FormulaC9H7F3N4
Molecular Weight228.18 g/mol
Exact Mass228.06
IUPAC Name4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]aniline
SMILESNc1ccc(-n2cnc(C(F)(F)F)n2)cc1
InChIInChI=1S/C9H7F3N4/c10-9(11,12)8-14-5-16(15-8)7-3-1-6(13)2-4-7/h1-5H,13H2
InChIKeyFNTYAWQHISNDTK-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]aniline?
The IUPAC name of 4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]aniline (CID 59588100) is 4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]aniline.
What is the SMILES notation for 4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]aniline?
The canonical SMILES for 4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]aniline is Nc1ccc(-n2cnc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]aniline?
The InChIKey is FNTYAWQHISNDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4/c10-9(11,12)8-14-5-16(15-8)7-3-1-6(13)2-4-7/h1-5H,13H2.
What are the key properties of 4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]aniline?
4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]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 4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]aniline is sourced from PubChem (CID 59588100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).