3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-one

C24H22F2N4O3 — CID 135955888

IUPAC3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-one
SMILESCN(C)c1ccc(-n2c(-c3cc(CCc4c(F)cccc4F)c(O)cc3O)n[nH]c2=O)cc1
InChIInChI=1S/C24H22F2N4O3/c1-29(2)15-7-9-16(10-8-15)30-23(27-28-24(30)33)18-12-14(21(31)13-22(18)32)6-11-17-19(25)4-3-5-20(17)26/h3-5,7-10,12-13,31-32H,6,11H2,1-2H3,(H,28,33)
InChIKeyIOXUXEQLJVVYSJ-UHFFFAOYSA-N
MW452.46 g/mol
LogP3.77
Rot. Bonds6

About 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-one

3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 135955888) has the molecular formula C24H22F2N4O3 and a molecular weight of 452.46 g/mol. Its IUPAC name is 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID135955888
Molecular FormulaC24H22F2N4O3
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-one
SMILESCN(C)c1ccc(-n2c(-c3cc(CCc4c(F)cccc4F)c(O)cc3O)n[nH]c2=O)cc1
InChIInChI=1S/C24H22F2N4O3/c1-29(2)15-7-9-16(10-8-15)30-23(27-28-24(30)33)18-12-14(21(31)13-22(18)32)6-11-17-19(25)4-3-5-20(17)26/h3-5,7-10,12-13,31-32H,6,11H2,1-2H3,(H,28,33)
InChIKeyIOXUXEQLJVVYSJ-UHFFFAOYSA-N
XLogP3.77
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-one (CID 135955888) is 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-one is CN(C)c1ccc(-n2c(-c3cc(CCc4c(F)cccc4F)c(O)cc3O)n[nH]c2=O)cc1.
What is the InChIKey of 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is IOXUXEQLJVVYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O3/c1-29(2)15-7-9-16(10-8-15)30-23(27-28-24(30)33)18-12-14(21(31)13-22(18)32)6-11-17-19(25)4-3-5-20(17)26/h3-5,7-10,12-13,31-32H,6,11H2,1-2H3,(H,28,33).
What are the key properties of 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-one?
3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 452.46 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135955888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).