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

C25H17Cl2F3N6O3 — CID 122606340

IUPAC4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]phenol
SMILESCc1cc(C(F)(F)F)cc(C(O)(c2cn(-c3cc(Cl)ccc3O)nn2)c2cn(-c3cc(Cl)ccc3O)nn2)c1
InChIInChI=1S/C25H17Cl2F3N6O3/c1-13-6-14(8-15(7-13)25(28,29)30)24(39,22-11-35(33-31-22)18-9-16(26)2-4-20(18)37)23-12-36(34-32-23)19-10-17(27)3-5-21(19)38/h2-12,37-39H,1H3
InChIKeyXIJAKSUWILLDEH-UHFFFAOYSA-N
MW577.35 g/mol
LogP5.18
Rot. Bonds5

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

4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]phenol (PubChem CID 122606340) has the molecular formula C25H17Cl2F3N6O3 and a molecular weight of 577.35 g/mol. Its IUPAC name is 4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]phenol
PubChem CID122606340
Molecular FormulaC25H17Cl2F3N6O3
Molecular Weight577.35 g/mol
Exact Mass576.07
IUPAC Name4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]phenol
SMILESCc1cc(C(F)(F)F)cc(C(O)(c2cn(-c3cc(Cl)ccc3O)nn2)c2cn(-c3cc(Cl)ccc3O)nn2)c1
InChIInChI=1S/C25H17Cl2F3N6O3/c1-13-6-14(8-15(7-13)25(28,29)30)24(39,22-11-35(33-31-22)18-9-16(26)2-4-20(18)37)23-12-36(34-32-23)19-10-17(27)3-5-21(19)38/h2-12,37-39H,1H3
InChIKeyXIJAKSUWILLDEH-UHFFFAOYSA-N
XLogP5.18
TPSA122.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.35
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]phenol?
The IUPAC name of 4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]phenol (CID 122606340) is 4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]phenol.
What is the SMILES notation for 4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]phenol?
The canonical SMILES for 4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]phenol is Cc1cc(C(F)(F)F)cc(C(O)(c2cn(-c3cc(Cl)ccc3O)nn2)c2cn(-c3cc(Cl)ccc3O)nn2)c1.
What is the InChIKey of 4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]phenol?
The InChIKey is XIJAKSUWILLDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2F3N6O3/c1-13-6-14(8-15(7-13)25(28,29)30)24(39,22-11-35(33-31-22)18-9-16(26)2-4-20(18)37)23-12-36(34-32-23)19-10-17(27)3-5-21(19)38/h2-12,37-39H,1H3.
What are the key properties of 4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]phenol?
4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]phenol has a molecular weight of 577.35 g/mol, XLogP of 5.18, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]phenol is sourced from PubChem (CID 122606340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).