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

C15H11F3N4O — CID 71694720

IUPAC2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline
SMILESNc1ccccc1-c1nc(-c2cccc(OC(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H11F3N4O/c16-15(17,18)23-10-5-3-4-9(8-10)13-20-14(22-21-13)11-6-1-2-7-12(11)19/h1-8H,19H2,(H,20,21,22)
InChIKeyAJIHZJLAAGDLND-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.62
Rot. Bonds3

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

2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline (PubChem CID 71694720) has the molecular formula C15H11F3N4O and a molecular weight of 320.27 g/mol. Its IUPAC name is 2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline.

Molecular Properties

Compound Name2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline
PubChem CID71694720
Molecular FormulaC15H11F3N4O
Molecular Weight320.27 g/mol
Exact Mass320.09
IUPAC Name2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline
SMILESNc1ccccc1-c1nc(-c2cccc(OC(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H11F3N4O/c16-15(17,18)23-10-5-3-4-9(8-10)13-20-14(22-21-13)11-6-1-2-7-12(11)19/h1-8H,19H2,(H,20,21,22)
InChIKeyAJIHZJLAAGDLND-UHFFFAOYSA-N
XLogP3.62
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
3-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82569257
2-fluoro-3-[3-(trifluoromethoxy)phenyl]aniline
CID 134624108
2-methyl-3-[3-(trifluoromethoxy)phenyl]aniline
CID 107626546
3-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)aniline
CID 134624116
4-[2-[3-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazol-2-amine
CID 71463182
4,6-bis(4-fluorophenyl)-2-[3-(trifluoromethoxy)phenyl]pyrimidine
CID 90750927
2-methyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 62947410
5-fluoro-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 61353780
5-(2-fluorophenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrazole
CID 59363988
2,5-bis[3-(trifluoromethoxy)phenyl]pyridin-4-amine
CID 118828810
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline?
The IUPAC name of 2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline (CID 71694720) is 2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline.
What is the SMILES notation for 2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline?
The canonical SMILES for 2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline is Nc1ccccc1-c1nc(-c2cccc(OC(F)(F)F)c2)n[nH]1.
What is the InChIKey of 2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline?
The InChIKey is AJIHZJLAAGDLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O/c16-15(17,18)23-10-5-3-4-9(8-10)13-20-14(22-21-13)11-6-1-2-7-12(11)19/h1-8H,19H2,(H,20,21,22).
What are the key properties of 2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline?
2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline has a molecular weight of 320.27 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline is sourced from PubChem (CID 71694720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).