2,6-dimethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline

C17H15F3N4O — CID 155581302

IUPAC2,6-dimethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline
SMILESCc1cc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc(C)c1N
InChIInChI=1S/C17H15F3N4O/c1-10-7-12(8-11(2)15(10)21)16-22-9-24(23-16)13-3-5-14(6-4-13)25-17(18,19)20/h3-9H,21H2,1-2H3
InChIKeyKDJURYXBRHIVRV-UHFFFAOYSA-N
MW348.33 g/mol
LogP4.03
Rot. Bonds3

About 2,6-dimethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline

2,6-dimethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline (PubChem CID 155581302) has the molecular formula C17H15F3N4O and a molecular weight of 348.33 g/mol. Its IUPAC name is 2,6-dimethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2,6-dimethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline
PubChem CID155581302
Molecular FormulaC17H15F3N4O
Molecular Weight348.33 g/mol
Exact Mass348.12
IUPAC Name2,6-dimethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline
SMILESCc1cc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc(C)c1N
InChIInChI=1S/C17H15F3N4O/c1-10-7-12(8-11(2)15(10)21)16-22-9-24(23-16)13-3-5-14(6-4-13)25-17(18,19)20/h3-9H,21H2,1-2H3
InChIKeyKDJURYXBRHIVRV-UHFFFAOYSA-N
XLogP4.03
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 54.03
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

PS-13 C-11
CID 138320044
(10) 1H-1,2,4-triazol-3-yl-anilines 4-F3CO(C6H4) 4-Pyridine
CID 57339841
CID 67608774
CID 67608774
3-[Dideuterio(fluoro)methoxy]-1,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 168283012
US9969726, Example 55
CID 130289126
1-(4-{1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl}phenyl)ethan-1-one
CID 90404333
4-[4-[(2,6-Difluorophenyl)methoxy]phenyl]-3-ethyl-1,2,4-triazole
CID 44437128
1-(3,4-Dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 178295041
1-(3,4-Dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 178295367
1-(3,4-Dimethoxyphenyl)-3-(4-fluorophenyl)-1,2,4-triazole
CID 178299720
3-(3,4-Difluorophenyl)-1-(3,4-dimethoxyphenyl)-1,2,4-triazole
CID 178302621
PS-13
CID 22341583

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2,6-dimethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline (CID 155581302) is 2,6-dimethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2,6-dimethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2,6-dimethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline is Cc1cc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc(C)c1N.
What is the InChIKey of 2,6-dimethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline?
The InChIKey is KDJURYXBRHIVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O/c1-10-7-12(8-11(2)15(10)21)16-22-9-24(23-16)13-3-5-14(6-4-13)25-17(18,19)20/h3-9H,21H2,1-2H3.
What are the key properties of 2,6-dimethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline?
2,6-dimethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline has a molecular weight of 348.33 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 155581302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).