4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline

C15H11F3N4O — CID 11565966

IUPAC4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline
SMILESNc1ccc(-c2cn(-c3ccc(OC(F)(F)F)cc3)nn2)cc1
InChIInChI=1S/C15H11F3N4O/c16-15(17,18)23-13-7-5-12(6-8-13)22-9-14(20-21-22)10-1-3-11(19)4-2-10/h1-9H,19H2
InChIKeyZRZGJGGMKLGWNE-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.42
Rot. Bonds3

About 4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline

4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline (PubChem CID 11565966) has the molecular formula C15H11F3N4O and a molecular weight of 320.27 g/mol. Its IUPAC name is 4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline.

Molecular Properties

Compound Name4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline
PubChem CID11565966
Molecular FormulaC15H11F3N4O
Molecular Weight320.27 g/mol
Exact Mass320.09
IUPAC Name4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline
SMILESNc1ccc(-c2cn(-c3ccc(OC(F)(F)F)cc3)nn2)cc1
InChIInChI=1S/C15H11F3N4O/c16-15(17,18)23-13-7-5-12(6-8-13)22-9-14(20-21-22)10-1-3-11(19)4-2-10/h1-9H,19H2
InChIKeyZRZGJGGMKLGWNE-UHFFFAOYSA-N
XLogP3.42
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-(3,5-Difluorophenyl)triazol-4-yl]phenyl] sulfamate
CID 151462704
3-[1-(4-Carbamimidoylphenyl)triazol-4-yl]-4-methoxybenzenecarboximidamide
CID 44627437
2-[2-[2-[4-[4-[4-(Dimethylamino)phenyl]triazol-1-yl]phenoxy]ethoxy]ethoxy]ethanol
CID 16736229
2-[4-[4-[4-(Dimethylamino)phenyl]triazol-1-yl]phenoxy]ethanol
CID 16736230
4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]-N-methylaniline
CID 16736234
4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]-N,N-dimethylaniline
CID 16736235
3-[4-[4-[4-(Dimethylamino)phenyl]triazol-1-yl]phenoxy]propan-1-ol
CID 16736236
4-[1-[4-(3-fluoropropoxy)phenyl]triazol-4-yl]-N,N-dimethylaniline
CID 16736237
4-[1-[4-(2-fluoroethoxy)phenyl]triazol-4-yl]-N,N-dimethylaniline
CID 16736456
trans-(1R,2S)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine
CID 164612273
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
CID 164616492
3-(4-Methoxyphenyl)-1-phenyl-4-pyrazolamine
CID 2110942

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline?
The IUPAC name of 4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline (CID 11565966) is 4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline.
What is the SMILES notation for 4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline?
The canonical SMILES for 4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline is Nc1ccc(-c2cn(-c3ccc(OC(F)(F)F)cc3)nn2)cc1.
What is the InChIKey of 4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline?
The InChIKey is ZRZGJGGMKLGWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O/c16-15(17,18)23-13-7-5-12(6-8-13)22-9-14(20-21-22)10-1-3-11(19)4-2-10/h1-9H,19H2.
What are the key properties of 4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline?
4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline has a molecular weight of 320.27 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]aniline is sourced from PubChem (CID 11565966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).