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

C15H11F3N4 — CID 89373120

IUPAC4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C15H11F3N4/c16-15(17,18)11-3-7-13(8-4-11)22-9-20-14(21-22)10-1-5-12(19)6-2-10/h1-9H,19H2
InChIKeyJYTBGPUODIEVKB-UHFFFAOYSA-N
MW304.28 g/mol
LogP3.54
Rot. Bonds2

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

4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline (PubChem CID 89373120) has the molecular formula C15H11F3N4 and a molecular weight of 304.28 g/mol. Its IUPAC name is 4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
PubChem CID89373120
Molecular FormulaC15H11F3N4
Molecular Weight304.28 g/mol
Exact Mass304.09
IUPAC Name4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C15H11F3N4/c16-15(17,18)11-3-7-13(8-4-11)22-9-20-14(21-22)10-1-5-12(19)6-2-10/h1-9H,19H2
InChIKeyJYTBGPUODIEVKB-UHFFFAOYSA-N
XLogP3.54
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 118614458
2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
CID 155581293
ethane;N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]hydroxylamine
CID 144985108
3-methyl-5-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridin-2-amine
CID 155581353
3-(4-methylphenyl)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazole
CID 86633385
4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]aniline
CID 59588100
3-[4-(2-azidoethenyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 150257665
[2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 175722591
3-(4-tert-butylphenyl)-1-(4-phenylphenyl)-1,2,4-triazole
CID 141231494
4-[1-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-methylaniline
CID 155581622
4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]aniline
CID 68773100
4-(1-pyrimidin-2-yl-1,2,4-triazol-3-yl)aniline
CID 113384295

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline (CID 89373120) is 4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline is Nc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline?
The InChIKey is JYTBGPUODIEVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4/c16-15(17,18)11-3-7-13(8-4-11)22-9-20-14(21-22)10-1-5-12(19)6-2-10/h1-9H,19H2.
What are the key properties of 4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline?
4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline has a molecular weight of 304.28 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 89373120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).