(E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol

C22H23F2N3O — CID 10309430

IUPAC(E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol
SMILESCc1ccc(/C=C/C[C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C22H23F2N3O/c1-16-6-8-18(9-7-16)5-3-4-17(2)22(28,13-27-15-25-14-26-27)20-11-10-19(23)12-21(20)24/h3,5-12,14-15,17,28H,4,13H2,1-2H3/b5-3+/t17-,22+/m0/s1
InChIKeyLXUDXQJADZOQOM-FYHGARGNSA-N
MW383.44 g/mol
LogP4.49
Rot. Bonds7

About (E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol

(E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol (PubChem CID 10309430) has the molecular formula C22H23F2N3O and a molecular weight of 383.44 g/mol. Its IUPAC name is (E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol.

Molecular Properties

Compound Name(E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol
PubChem CID10309430
Molecular FormulaC22H23F2N3O
Molecular Weight383.44 g/mol
Exact Mass383.18
IUPAC Name(E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol
SMILESCc1ccc(/C=C/C[C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C22H23F2N3O/c1-16-6-8-18(9-7-16)5-3-4-17(2)22(28,13-27-15-25-14-26-27)20-11-10-19(23)12-21(20)24/h3,5-12,14-15,17,28H,4,13H2,1-2H3/b5-3+/t17-,22+/m0/s1
InChIKeyLXUDXQJADZOQOM-FYHGARGNSA-N
XLogP4.49
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol?
The IUPAC name of (E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol (CID 10309430) is (E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol.
What is the SMILES notation for (E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol?
The canonical SMILES for (E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol is Cc1ccc(/C=C/C[C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1.
What is the InChIKey of (E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol?
The InChIKey is LXUDXQJADZOQOM-FYHGARGNSA-N. The full InChI is InChI=1S/C22H23F2N3O/c1-16-6-8-18(9-7-16)5-3-4-17(2)22(28,13-27-15-25-14-26-27)20-11-10-19(23)12-21(20)24/h3,5-12,14-15,17,28H,4,13H2,1-2H3/b5-3+/t17-,22+/m0/s1.
What are the key properties of (E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol?
(E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol has a molecular weight of 383.44 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol is sourced from PubChem (CID 10309430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).