2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxy-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methyl]triazol-1-yl]-3-methylphenol

C27H20F6N6O3 — CID 86296687

IUPAC2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxy-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methyl]triazol-1-yl]-3-methylphenol
SMILESCc1cccc(O)c1-n1cc(C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cn(-c3c(C)cccc3O)nn2)nn1
InChIInChI=1S/C27H20F6N6O3/c1-14-5-3-7-19(40)23(14)38-12-21(34-36-38)25(42,16-9-17(26(28,29)30)11-18(10-16)27(31,32)33)22-13-39(37-35-22)24-15(2)6-4-8-20(24)41/h3-13,40-42H,1-2H3
InChIKeyIDXZAQSIKDHRST-UHFFFAOYSA-N
MW590.48 g/mol
LogP5.20
Rot. Bonds5

About 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxy-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methyl]triazol-1-yl]-3-methylphenol

2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxy-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methyl]triazol-1-yl]-3-methylphenol (PubChem CID 86296687) has the molecular formula C27H20F6N6O3 and a molecular weight of 590.48 g/mol. Its IUPAC name is 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxy-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methyl]triazol-1-yl]-3-methylphenol.

Molecular Properties

Compound Name2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxy-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methyl]triazol-1-yl]-3-methylphenol
PubChem CID86296687
Molecular FormulaC27H20F6N6O3
Molecular Weight590.48 g/mol
Exact Mass590.15
IUPAC Name2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxy-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methyl]triazol-1-yl]-3-methylphenol
SMILESCc1cccc(O)c1-n1cc(C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cn(-c3c(C)cccc3O)nn2)nn1
InChIInChI=1S/C27H20F6N6O3/c1-14-5-3-7-19(40)23(14)38-12-21(34-36-38)25(42,16-9-17(26(28,29)30)11-18(10-16)27(31,32)33)22-13-39(37-35-22)24-15(2)6-4-8-20(24)41/h3-13,40-42H,1-2H3
InChIKeyIDXZAQSIKDHRST-UHFFFAOYSA-N
XLogP5.20
TPSA122.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.48
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxy-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methyl]triazol-1-yl]-3-methylphenol?
The IUPAC name of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxy-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methyl]triazol-1-yl]-3-methylphenol (CID 86296687) is 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxy-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methyl]triazol-1-yl]-3-methylphenol.
What is the SMILES notation for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxy-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methyl]triazol-1-yl]-3-methylphenol?
The canonical SMILES for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxy-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methyl]triazol-1-yl]-3-methylphenol is Cc1cccc(O)c1-n1cc(C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cn(-c3c(C)cccc3O)nn2)nn1.
What is the InChIKey of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxy-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methyl]triazol-1-yl]-3-methylphenol?
The InChIKey is IDXZAQSIKDHRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N6O3/c1-14-5-3-7-19(40)23(14)38-12-21(34-36-38)25(42,16-9-17(26(28,29)30)11-18(10-16)27(31,32)33)22-13-39(37-35-22)24-15(2)6-4-8-20(24)41/h3-13,40-42H,1-2H3.
What are the key properties of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxy-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methyl]triazol-1-yl]-3-methylphenol?
2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxy-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methyl]triazol-1-yl]-3-methylphenol has a molecular weight of 590.48 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-hydroxy-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methyl]triazol-1-yl]-3-methylphenol is sourced from PubChem (CID 86296687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).