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

C25H16Cl2F4N6O3 — CID 122608325

IUPAC4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]phenol
SMILESOc1ccc(Cl)cc1-n1cc(C(O)(c2cc(CF)cc(C(F)(F)F)c2)c2cn(-c3cc(Cl)ccc3O)nn2)nn1
InChIInChI=1S/C25H16Cl2F4N6O3/c26-16-1-3-20(38)18(8-16)36-11-22(32-34-36)24(40,14-5-13(10-28)6-15(7-14)25(29,30)31)23-12-37(35-33-23)19-9-17(27)2-4-21(19)39/h1-9,11-12,38-40H,10H2
InChIKeyYHHVILOSBVWPPB-UHFFFAOYSA-N
MW595.34 g/mol
LogP5.34
Rot. Bonds6

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

4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]phenol (PubChem CID 122608325) has the molecular formula C25H16Cl2F4N6O3 and a molecular weight of 595.34 g/mol. Its IUPAC name is 4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]phenol
PubChem CID122608325
Molecular FormulaC25H16Cl2F4N6O3
Molecular Weight595.34 g/mol
Exact Mass594.06
IUPAC Name4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]phenol
SMILESOc1ccc(Cl)cc1-n1cc(C(O)(c2cc(CF)cc(C(F)(F)F)c2)c2cn(-c3cc(Cl)ccc3O)nn2)nn1
InChIInChI=1S/C25H16Cl2F4N6O3/c26-16-1-3-20(38)18(8-16)36-11-22(32-34-36)24(40,14-5-13(10-28)6-15(7-14)25(29,30)31)23-12-37(35-33-23)19-9-17(27)2-4-21(19)39/h1-9,11-12,38-40H,10H2
InChIKeyYHHVILOSBVWPPB-UHFFFAOYSA-N
XLogP5.34
TPSA122.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.34
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]phenol?
The IUPAC name of 4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]phenol (CID 122608325) is 4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]phenol.
What is the SMILES notation for 4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]phenol?
The canonical SMILES for 4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]phenol is Oc1ccc(Cl)cc1-n1cc(C(O)(c2cc(CF)cc(C(F)(F)F)c2)c2cn(-c3cc(Cl)ccc3O)nn2)nn1.
What is the InChIKey of 4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]phenol?
The InChIKey is YHHVILOSBVWPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2F4N6O3/c26-16-1-3-20(38)18(8-16)36-11-22(32-34-36)24(40,14-5-13(10-28)6-15(7-14)25(29,30)31)23-12-37(35-33-23)19-9-17(27)2-4-21(19)39/h1-9,11-12,38-40H,10H2.
What are the key properties of 4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]phenol?
4-chloro-2-[4-[[1-(5-chloro-2-hydroxyphenyl)triazol-4-yl]-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]phenol has a molecular weight of 595.34 g/mol, XLogP of 5.34, 6 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]-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-hydroxymethyl]triazol-1-yl]phenol is sourced from PubChem (CID 122608325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).