3-[1-(4-fluorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole

C20H17F4N3O — CID 10385765

IUPAC3-[1-(4-fluorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccc(OC(F)(F)F)cc2)nnc1C1(c2ccc(F)cc2)CCC1
InChIInChI=1S/C20H17F4N3O/c1-27-17(13-3-9-16(10-4-13)28-20(22,23)24)25-26-18(27)19(11-2-12-19)14-5-7-15(21)8-6-14/h3-10H,2,11-12H2,1H3
InChIKeyYGFLQKBPNUMGFI-UHFFFAOYSA-N
MW391.37 g/mol
LogP4.99
Rot. Bonds4

About 3-[1-(4-fluorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole

3-[1-(4-fluorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole (PubChem CID 10385765) has the molecular formula C20H17F4N3O and a molecular weight of 391.37 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
PubChem CID10385765
Molecular FormulaC20H17F4N3O
Molecular Weight391.37 g/mol
Exact Mass391.13
IUPAC Name3-[1-(4-fluorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccc(OC(F)(F)F)cc2)nnc1C1(c2ccc(F)cc2)CCC1
InChIInChI=1S/C20H17F4N3O/c1-27-17(13-3-9-16(10-4-13)28-20(22,23)24)25-26-18(27)19(11-2-12-19)14-5-7-15(21)8-6-14/h3-10H,2,11-12H2,1H3
InChIKeyYGFLQKBPNUMGFI-UHFFFAOYSA-N
XLogP4.99
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 54.99
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-(4-chlorophenyl)cyclobutyl)-4-methyl-5-(2-(trifluoromethoxy)phenyl)-4H-1,2,4-triazole
CID 10250842
3-(1-(4-chlorophenyl)cyclobutyl)-5-(2-methoxyphenyl)-4-methyl-4H-1,2,4-triazole
CID 10473292
3-(1-(4-chlorophenyl)cyclobutyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-4H-1,2,4-triazole
CID 10474399
4-Methyl-3-[2-(trifluoromethoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11625219
3-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-5-(4-(trifluoromethoxy)phenyl)-4H-1,2,4-triazole
CID 11742158
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
[5-(4-Methoxy-2-methyl-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-butyl)-propyl-amine
CID 44388393
[5-(4-Methoxy-2-methyl-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-pentyl)-propyl-amine
CID 44388403
3-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-5-(3-(trifluoromethoxy)phenyl)-4H-1,2,4-triazole
CID 44576637
3-(1-(4-chlorophenyl)cyclobutyl)-5-(4-cyclopropoxyphenyl)-4-methyl-4H-1,2,4-triazole
CID 44576707

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The IUPAC name of 3-[1-(4-fluorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole (CID 10385765) is 3-[1-(4-fluorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-fluorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-fluorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole is Cn1c(-c2ccc(OC(F)(F)F)cc2)nnc1C1(c2ccc(F)cc2)CCC1.
What is the InChIKey of 3-[1-(4-fluorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The InChIKey is YGFLQKBPNUMGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O/c1-27-17(13-3-9-16(10-4-13)28-20(22,23)24)25-26-18(27)19(11-2-12-19)14-5-7-15(21)8-6-14/h3-10H,2,11-12H2,1H3.
What are the key properties of 3-[1-(4-fluorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
3-[1-(4-fluorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole has a molecular weight of 391.37 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)cyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole is sourced from PubChem (CID 10385765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).