2-[4-[[3,5-bis(trifluoromethyl)phenyl]-[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol

C25H14Cl2F6N6O3 — CID 86296878

IUPAC2-[4-[[3,5-bis(trifluoromethyl)phenyl]-[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1-n1cc(C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cn(-c3cc(Cl)ccc3O)nn2)nn1
InChIInChI=1S/C25H14Cl2F6N6O3/c26-15-1-3-19(40)17(8-15)38-10-21(34-36-38)23(42,12-5-13(24(28,29)30)7-14(6-12)25(31,32)33)22-11-39(37-35-22)18-9-16(27)2-4-20(18)41/h1-11,40-42H
InChIKeyYZWBCCGVNPPQCA-UHFFFAOYSA-N
MW631.32 g/mol
LogP5.89
Rot. Bonds5

About 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol

2-[4-[[3,5-bis(trifluoromethyl)phenyl]-[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol (PubChem CID 86296878) has the molecular formula C25H14Cl2F6N6O3 and a molecular weight of 631.32 g/mol. Its IUPAC name is 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol.

Molecular Properties

Compound Name2-[4-[[3,5-bis(trifluoromethyl)phenyl]-[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol
PubChem CID86296878
Molecular FormulaC25H14Cl2F6N6O3
Molecular Weight631.32 g/mol
Exact Mass630.04
IUPAC Name2-[4-[[3,5-bis(trifluoromethyl)phenyl]-[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1-n1cc(C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cn(-c3cc(Cl)ccc3O)nn2)nn1
InChIInChI=1S/C25H14Cl2F6N6O3/c26-15-1-3-19(40)17(8-15)38-10-21(34-36-38)23(42,12-5-13(24(28,29)30)7-14(6-12)25(31,32)33)22-11-39(37-35-22)18-9-16(27)2-4-20(18)41/h1-11,40-42H
InChIKeyYZWBCCGVNPPQCA-UHFFFAOYSA-N
XLogP5.89
TPSA122.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.32
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-Benzyltriazol-1-yl)-4-chlorophenol
CID 11818496
4-chloro-2-[5-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-1-yl]Phenol
CID 70903713
2-[4-[[3,5-Bis(trifluoromethyl)phenyl]-hydroxy-[1-(2-hydroxy-6-methylphenyl)triazol-4-yl]methyl]triazol-1-yl]-3-methylphenol
CID 86296687
2-[4-[2-(2,4-Dichlorophenyl)-2-hydroxypropyl]triazol-1-yl]-5-fluorophenol
CID 118608259
5-Chloro-2-[4-[2-(2,4-difluorophenyl)-2-hydroxypropyl]triazol-1-yl]phenol
CID 118608260
2-[4-[2-(4-Chlorophenyl)-2-hydroxypropyl]triazol-1-yl]-5-fluorophenol
CID 118608269
2-[4-[[3,5-Bis(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol
CID 118608270
2-[4-[2-[3,5-Bis(trifluoromethyl)phenyl]-2-hydroxypropyl]triazol-1-yl]-4-chlorophenol
CID 118608273
5-Chloro-2-[4-[2-(4-fluorophenyl)-2-hydroxypropyl]triazol-1-yl]phenol
CID 118617151
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
2-[4-[[1-(5-Chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-1-yl]-4-methylphenol
CID 122606346
4-Chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]phenol
CID 122608325

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol?
The IUPAC name of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol (CID 86296878) is 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol.
What is the SMILES notation for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol?
The canonical SMILES for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol is Oc1ccc(Cl)cc1-n1cc(C(O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cn(-c3cc(Cl)ccc3O)nn2)nn1.
What is the InChIKey of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol?
The InChIKey is YZWBCCGVNPPQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Cl2F6N6O3/c26-15-1-3-19(40)17(8-15)38-10-21(34-36-38)23(42,12-5-13(24(28,29)30)7-14(6-12)25(31,32)33)22-11-39(37-35-22)18-9-16(27)2-4-20(18)41/h1-11,40-42H.
What are the key properties of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]-[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol?
2-[4-[[3,5-bis(trifluoromethyl)phenyl]-[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol has a molecular weight of 631.32 g/mol, XLogP of 5.89, 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]-[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-hydroxymethyl]triazol-1-yl]-4-chlorophenol is sourced from PubChem (CID 86296878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).