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

C21H20BrF2N3O2 — CID 146334575

IUPAC1-[[(2R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole
SMILESCc1cc(Br)ccc1OCC1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1
InChIInChI=1S/C21H20BrF2N3O2/c1-14-6-16(22)2-5-20(14)28-9-15-8-21(29-10-15,11-27-13-25-12-26-27)18-4-3-17(23)7-19(18)24/h2-7,12-13,15H,8-11H2,1H3/t15?,21-/m0/s1
InChIKeySFQAWTDVQDGTPV-FXMQYSIJSA-N
MW464.31 g/mol
LogP4.64
Rot. Bonds6

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

1-[[(2R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 146334575) has the molecular formula C21H20BrF2N3O2 and a molecular weight of 464.31 g/mol. Its IUPAC name is 1-[[(2R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID146334575
Molecular FormulaC21H20BrF2N3O2
Molecular Weight464.31 g/mol
Exact Mass463.07
IUPAC Name1-[[(2R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole
SMILESCc1cc(Br)ccc1OCC1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1
InChIInChI=1S/C21H20BrF2N3O2/c1-14-6-16(22)2-5-20(14)28-9-15-8-21(29-10-15,11-27-13-25-12-26-27)18-4-3-17(23)7-19(18)24/h2-7,12-13,15H,8-11H2,1H3/t15?,21-/m0/s1
InChIKeySFQAWTDVQDGTPV-FXMQYSIJSA-N
XLogP4.64
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(2R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole (CID 146334575) is 1-[[(2R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(2R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(2R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole is Cc1cc(Br)ccc1OCC1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[[(2R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is SFQAWTDVQDGTPV-FXMQYSIJSA-N. The full InChI is InChI=1S/C21H20BrF2N3O2/c1-14-6-16(22)2-5-20(14)28-9-15-8-21(29-10-15,11-27-13-25-12-26-27)18-4-3-17(23)7-19(18)24/h2-7,12-13,15H,8-11H2,1H3/t15?,21-/m0/s1.
What are the key properties of 1-[[(2R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole?
1-[[(2R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 464.31 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-4-[(4-bromo-2-methylphenoxy)methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 146334575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).