1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole

C22H23F2N3O2 — CID 134501677

IUPAC1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole
SMILESCc1ccc(OC[C@@H]2CO[C@@](Cn3cncn3)(c3ccc(F)cc3F)C2)c(C)c1
InChIInChI=1S/C22H23F2N3O2/c1-15-3-6-21(16(2)7-15)28-10-17-9-22(29-11-17,12-27-14-25-13-26-27)19-5-4-18(23)8-20(19)24/h3-8,13-14,17H,9-12H2,1-2H3/t17-,22+/m1/s1
InChIKeyBKWPLCGPFLGGJS-VGSWGCGISA-N
MW399.44 g/mol
LogP4.18
Rot. Bonds6

About 1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole

1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 134501677) has the molecular formula C22H23F2N3O2 and a molecular weight of 399.44 g/mol. Its IUPAC name is 1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID134501677
Molecular FormulaC22H23F2N3O2
Molecular Weight399.44 g/mol
Exact Mass399.18
IUPAC Name1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole
SMILESCc1ccc(OC[C@@H]2CO[C@@](Cn3cncn3)(c3ccc(F)cc3F)C2)c(C)c1
InChIInChI=1S/C22H23F2N3O2/c1-15-3-6-21(16(2)7-15)28-10-17-9-22(29-11-17,12-27-14-25-13-26-27)19-5-4-18(23)8-20(19)24/h3-8,13-14,17H,9-12H2,1-2H3/t17-,22+/m1/s1
InChIKeyBKWPLCGPFLGGJS-VGSWGCGISA-N
XLogP4.18
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole (CID 134501677) is 1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole is Cc1ccc(OC[C@@H]2CO[C@@](Cn3cncn3)(c3ccc(F)cc3F)C2)c(C)c1.
What is the InChIKey of 1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is BKWPLCGPFLGGJS-VGSWGCGISA-N. The full InChI is InChI=1S/C22H23F2N3O2/c1-15-3-6-21(16(2)7-15)28-10-17-9-22(29-11-17,12-27-14-25-13-26-27)19-5-4-18(23)8-20(19)24/h3-8,13-14,17H,9-12H2,1-2H3/t17-,22+/m1/s1.
What are the key properties of 1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole?
1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 399.44 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 134501677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).