2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]-4-methylphenol

C26H20ClF3N6O3 — CID 122606346

IUPAC2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]-4-methylphenol
SMILESCc1cc(C(F)(F)F)cc(C(O)(c2cn(-c3cc(C)ccc3O)nn2)c2cn(-c3cc(Cl)ccc3O)nn2)c1
InChIInChI=1S/C26H20ClF3N6O3/c1-14-3-5-21(37)19(9-14)35-12-23(31-33-35)25(39,16-7-15(2)8-17(10-16)26(28,29)30)24-13-36(34-32-24)20-11-18(27)4-6-22(20)38/h3-13,37-39H,1-2H3
InChIKeyIOHCLCWHAOEJIT-UHFFFAOYSA-N
MW556.93 g/mol
LogP4.83
Rot. Bonds5

About 2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]-4-methylphenol

2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]-4-methylphenol (PubChem CID 122606346) has the molecular formula C26H20ClF3N6O3 and a molecular weight of 556.93 g/mol. Its IUPAC name is 2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]-4-methylphenol.

Molecular Properties

Compound Name2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]-4-methylphenol
PubChem CID122606346
Molecular FormulaC26H20ClF3N6O3
Molecular Weight556.93 g/mol
Exact Mass556.12
IUPAC Name2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]-4-methylphenol
SMILESCc1cc(C(F)(F)F)cc(C(O)(c2cn(-c3cc(C)ccc3O)nn2)c2cn(-c3cc(Cl)ccc3O)nn2)c1
InChIInChI=1S/C26H20ClF3N6O3/c1-14-3-5-21(37)19(9-14)35-12-23(31-33-35)25(39,16-7-15(2)8-17(10-16)26(28,29)30)24-13-36(34-32-24)20-11-18(27)4-6-22(20)38/h3-13,37-39H,1-2H3
InChIKeyIOHCLCWHAOEJIT-UHFFFAOYSA-N
XLogP4.83
TPSA122.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.93
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]-4-methylphenol?
The IUPAC name of 2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]-4-methylphenol (CID 122606346) is 2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]-4-methylphenol.
What is the SMILES notation for 2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]-4-methylphenol?
The canonical SMILES for 2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]-4-methylphenol is Cc1cc(C(F)(F)F)cc(C(O)(c2cn(-c3cc(C)ccc3O)nn2)c2cn(-c3cc(Cl)ccc3O)nn2)c1.
What is the InChIKey of 2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]-4-methylphenol?
The InChIKey is IOHCLCWHAOEJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N6O3/c1-14-3-5-21(37)19(9-14)35-12-23(31-33-35)25(39,16-7-15(2)8-17(10-16)26(28,29)30)24-13-36(34-32-24)20-11-18(27)4-6-22(20)38/h3-13,37-39H,1-2H3.
What are the key properties of 2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]-4-methylphenol?
2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]-4-methylphenol has a molecular weight of 556.93 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]-4-methylphenol is sourced from PubChem (CID 122606346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).