3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol

C20H16F3N5O — CID 153436183

IUPAC3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol
SMILESCCc1cnn(-c2ccc(-c3cn(-c4cccc(O)c4)nn3)cc2)c1C(F)(F)F
InChIInChI=1S/C20H16F3N5O/c1-2-13-11-24-28(19(13)20(21,22)23)15-8-6-14(7-9-15)18-12-27(26-25-18)16-4-3-5-17(29)10-16/h3-12,29H,2H2,1H3
InChIKeyYIRYWKZHURHWPV-UHFFFAOYSA-N
MW399.38 g/mol
LogP4.41
Rot. Bonds4

About 3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol

3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol (PubChem CID 153436183) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol.

Molecular Properties

Compound Name3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol
PubChem CID153436183
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol
SMILESCCc1cnn(-c2ccc(-c3cn(-c4cccc(O)c4)nn3)cc2)c1C(F)(F)F
InChIInChI=1S/C20H16F3N5O/c1-2-13-11-24-28(19(13)20(21,22)23)15-8-6-14(7-9-15)18-12-27(26-25-18)16-4-3-5-17(29)10-16/h3-12,29H,2H2,1H3
InChIKeyYIRYWKZHURHWPV-UHFFFAOYSA-N
XLogP4.41
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(3-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]phenol
CID 16721115
3-[4-(4-hydroxyphenyl)-1H-1,2,3-triazol-1-yl]phenol
CID 44585931
3-[4-Methyl-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol
CID 146433270
3-[1-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]phenol
CID 132211834
4-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-1-(3,5-dimethoxyphenyl)triazole
CID 132211947
4-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-1-(4-methoxyphenyl)triazole
CID 132211967
4-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-1-(3-methoxyphenyl)triazole
CID 132211997
4-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-1-(3,4-dimethoxyphenyl)triazole
CID 132212150
Ethyl 1-[4-[1-(3-hydroxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132224453
1-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-(4-methoxyphenyl)triazole
CID 132224485
1-(3-Hydroxyphenyl)-6-(2-methylpyrazol-3-yl)benzotriazole-4-carbonitrile
CID 155511330
3-[4-Ethenyl-6-(2-methylpyrazol-3-yl)benzotriazol-1-yl]phenol
CID 155553296

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol?
The IUPAC name of 3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol (CID 153436183) is 3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol.
What is the SMILES notation for 3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol?
The canonical SMILES for 3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol is CCc1cnn(-c2ccc(-c3cn(-c4cccc(O)c4)nn3)cc2)c1C(F)(F)F.
What is the InChIKey of 3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol?
The InChIKey is YIRYWKZHURHWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c1-2-13-11-24-28(19(13)20(21,22)23)15-8-6-14(7-9-15)18-12-27(26-25-18)16-4-3-5-17(29)10-16/h3-12,29H,2H2,1H3.
What are the key properties of 3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol?
3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol has a molecular weight of 399.38 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]phenol is sourced from PubChem (CID 153436183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).