2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)phenol

C21H20F3N3O — CID 177382143

IUPAC2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)phenol
SMILESCC1CC(c2cccc(-c3cc(C(F)(F)F)ccc3O)c2)(c2nncn2C)C1
InChIInChI=1S/C21H20F3N3O/c1-13-10-20(11-13,19-26-25-12-27(19)2)15-5-3-4-14(8-15)17-9-16(21(22,23)24)6-7-18(17)28/h3-9,12-13,28H,10-11H2,1-2H3
InChIKeyAAXMRNASUXYIBQ-UHFFFAOYSA-N
MW387.41 g/mol
LogP4.92
Rot. Bonds3

About 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)phenol

2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)phenol (PubChem CID 177382143) has the molecular formula C21H20F3N3O and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)phenol
PubChem CID177382143
Molecular FormulaC21H20F3N3O
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)phenol
SMILESCC1CC(c2cccc(-c3cc(C(F)(F)F)ccc3O)c2)(c2nncn2C)C1
InChIInChI=1S/C21H20F3N3O/c1-13-10-20(11-13,19-26-25-12-27(19)2)15-5-3-4-14(8-15)17-9-16(21(22,23)24)6-7-18(17)28/h3-9,12-13,28H,10-11H2,1-2H3
InChIKeyAAXMRNASUXYIBQ-UHFFFAOYSA-N
XLogP4.92
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-[1-(4-Fluorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol
CID 136437819
4-Hydroxy-3-[3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)benzonitrile
CID 167329060
4-[3-[3-(2,4-Difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-bicyclo[1.1.1]pentanyl]phenol
CID 171759349
2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylmethyl)phenol
CID 150469042
2-[3-Methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenol
CID 170161770
3-Cyclopropyl-5-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenol
CID 177951470
4-{[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}phenol
CID 72904316
2,4-ditert-butyl-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
CID 135771206

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)phenol?
The IUPAC name of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)phenol (CID 177382143) is 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)phenol?
The canonical SMILES for 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)phenol is CC1CC(c2cccc(-c3cc(C(F)(F)F)ccc3O)c2)(c2nncn2C)C1.
What is the InChIKey of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)phenol?
The InChIKey is AAXMRNASUXYIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O/c1-13-10-20(11-13,19-26-25-12-27(19)2)15-5-3-4-14(8-15)17-9-16(21(22,23)24)6-7-18(17)28/h3-9,12-13,28H,10-11H2,1-2H3.
What are the key properties of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)phenol?
2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)phenol has a molecular weight of 387.41 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)phenol is sourced from PubChem (CID 177382143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).