5-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-dimethyl-1,2,4-triazole

C17H13F4N3O — CID 10405662

IUPAC5-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-dimethyl-1,2,4-triazole
SMILESCc1nc(-c2ccc(F)c(-c3ccccc3OC(F)(F)F)c2)n(C)n1
InChIInChI=1S/C17H13F4N3O/c1-10-22-16(24(2)23-10)11-7-8-14(18)13(9-11)12-5-3-4-6-15(12)25-17(19,20)21/h3-9H,1-2H3
InChIKeyPKEYDJFFKFTRPL-UHFFFAOYSA-N
MW351.30 g/mol
LogP4.50
Rot. Bonds3

About 5-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-dimethyl-1,2,4-triazole

5-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-dimethyl-1,2,4-triazole (PubChem CID 10405662) has the molecular formula C17H13F4N3O and a molecular weight of 351.30 g/mol. Its IUPAC name is 5-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-dimethyl-1,2,4-triazole
PubChem CID10405662
Molecular FormulaC17H13F4N3O
Molecular Weight351.30 g/mol
Exact Mass351.10
IUPAC Name5-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-dimethyl-1,2,4-triazole
SMILESCc1nc(-c2ccc(F)c(-c3ccccc3OC(F)(F)F)c2)n(C)n1
InChIInChI=1S/C17H13F4N3O/c1-10-22-16(24(2)23-10)11-7-8-14(18)13(9-11)12-5-3-4-6-15(12)25-17(19,20)21/h3-9H,1-2H3
InChIKeyPKEYDJFFKFTRPL-UHFFFAOYSA-N
XLogP4.50
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole
CID 24941247
3-(1-Methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11199934
4-Methyl-3-[2-(trifluoromethoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11625219
5-(4-methoxy-2-methylphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride
CID 11431638
[5-(4-Methoxy-2-methyl-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-propyl-[1-(4-trifluoromethyl-phenyl)-propyl]-amine
CID 11442212
1-Benzyl-3-(3-methoxyphenyl)-5-phenyl-1,2,4-triazole
CID 155528665
3-(2-Fluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 56941969
5-(4-Methoxyphenyl)-1-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,2,4-triazole
CID 139234285
2-[5-(3'-methoxybiphenyl-3-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]ethanol
CID 72920450
3-[3-(2-Trifluoromethoxyphenyl)-phenyl]-1,2,4-triazole
CID 9796504
5-[3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1H-1,2,4-triazole
CID 9818477
5-[2-fluoro-5-[2-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole
CID 9973453

Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-dimethyl-1,2,4-triazole?
The IUPAC name of 5-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-dimethyl-1,2,4-triazole (CID 10405662) is 5-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-dimethyl-1,2,4-triazole.
What is the SMILES notation for 5-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-dimethyl-1,2,4-triazole?
The canonical SMILES for 5-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-dimethyl-1,2,4-triazole is Cc1nc(-c2ccc(F)c(-c3ccccc3OC(F)(F)F)c2)n(C)n1.
What is the InChIKey of 5-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-dimethyl-1,2,4-triazole?
The InChIKey is PKEYDJFFKFTRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O/c1-10-22-16(24(2)23-10)11-7-8-14(18)13(9-11)12-5-3-4-6-15(12)25-17(19,20)21/h3-9H,1-2H3.
What are the key properties of 5-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-dimethyl-1,2,4-triazole?
5-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-dimethyl-1,2,4-triazole has a molecular weight of 351.30 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-dimethyl-1,2,4-triazole is sourced from PubChem (CID 10405662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).