3-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline

C15H11F3N4 — CID 82569257

IUPAC3-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2n[nH]c(-c3ccccc3C(F)(F)F)n2)c1
InChIInChI=1S/C15H11F3N4/c16-15(17,18)12-7-2-1-6-11(12)14-20-13(21-22-14)9-4-3-5-10(19)8-9/h1-8H,19H2,(H,20,21,22)
InChIKeyDVJKRRAHIRIRNY-UHFFFAOYSA-N
MW304.28 g/mol
LogP3.74
Rot. Bonds2

About 3-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline

3-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 82569257) has the molecular formula C15H11F3N4 and a molecular weight of 304.28 g/mol. Its IUPAC name is 3-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline
PubChem CID82569257
Molecular FormulaC15H11F3N4
Molecular Weight304.28 g/mol
Exact Mass304.09
IUPAC Name3-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2n[nH]c(-c3ccccc3C(F)(F)F)n2)c1
InChIInChI=1S/C15H11F3N4/c16-15(17,18)12-7-2-1-6-11(12)14-20-13(21-22-14)9-4-3-5-10(19)8-9/h1-8H,19H2,(H,20,21,22)
InChIKeyDVJKRRAHIRIRNY-UHFFFAOYSA-N
XLogP3.74
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]aniline
CID 54772723
2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline
CID 71694720
3-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]aniline
CID 82569258
3-[5-(4-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82569247
4-chloro-3-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 61354596
3-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine
CID 15957284
3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82569233
2-chloro-6-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 107051661
2-methyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 62947410
5-(2-fluorophenyl)-3-phenyl-1H-1,2,4-triazole
CID 61343278
5-fluoro-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 61353780
3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline
CID 82568454

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline (CID 82569257) is 3-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline is Nc1cccc(-c2n[nH]c(-c3ccccc3C(F)(F)F)n2)c1.
What is the InChIKey of 3-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is DVJKRRAHIRIRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4/c16-15(17,18)12-7-2-1-6-11(12)14-20-13(21-22-14)9-4-3-5-10(19)8-9/h1-8H,19H2,(H,20,21,22).
What are the key properties of 3-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline?
3-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 304.28 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 82569257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).