2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1,2,4-triazol-3-one

C24H21F2N7O3 — CID 3002948

IUPAC2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1,2,4-triazol-3-one
SMILESCc1nc(-c2ccc(-n3cnn([C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)c3=O)cc2)co1
InChIInChI=1S/C24H21F2N7O3/c1-15(24(35,11-31-13-27-12-28-31)20-8-5-18(25)9-21(20)26)33-23(34)32(14-29-33)19-6-3-17(4-7-19)22-10-36-16(2)30-22/h3-10,12-15,35H,11H2,1-2H3/t15-,24-/m1/s1
InChIKeyUVKBPQLKQMYXCL-OYLFLEFRSA-N
MW493.47 g/mol
LogP3.02
Rot. Bonds7

About 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1,2,4-triazol-3-one

2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1,2,4-triazol-3-one (PubChem CID 3002948) has the molecular formula C24H21F2N7O3 and a molecular weight of 493.47 g/mol. Its IUPAC name is 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1,2,4-triazol-3-one
PubChem CID3002948
Molecular FormulaC24H21F2N7O3
Molecular Weight493.47 g/mol
Exact Mass493.17
IUPAC Name2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1,2,4-triazol-3-one
SMILESCc1nc(-c2ccc(-n3cnn([C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)c3=O)cc2)co1
InChIInChI=1S/C24H21F2N7O3/c1-15(24(35,11-31-13-27-12-28-31)20-8-5-18(25)9-21(20)26)33-23(34)32(14-29-33)19-6-3-17(4-7-19)22-10-36-16(2)30-22/h3-10,12-15,35H,11H2,1-2H3/t15-,24-/m1/s1
InChIKeyUVKBPQLKQMYXCL-OYLFLEFRSA-N
XLogP3.02
TPSA116.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-one
CID 10836380
2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 10122185
4-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]phenyl]-2-[(2S,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazol-3-one
CID 10122200
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
7-(4-chlorophenyl)-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrrolo[1,2-d][1,2,4]triazin-4-one
CID 126558470
7-bromo-3-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrrolo[1,2-d][1,2,4]triazin-4-one
CID 137370990
4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazole-3-thione
CID 10282649
methyl 2-[4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-sulfanylidene-1,2,4-triazol-4-yl]phenyl]acetate
CID 10413643
2-butan-2-yl-4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfonylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 18659259
4-[4-[4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-one
CID 20638419
3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one
CID 70194931
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67148491

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1,2,4-triazol-3-one (CID 3002948) is 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1,2,4-triazol-3-one is Cc1nc(-c2ccc(-n3cnn([C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)c3=O)cc2)co1.
What is the InChIKey of 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1,2,4-triazol-3-one?
The InChIKey is UVKBPQLKQMYXCL-OYLFLEFRSA-N. The full InChI is InChI=1S/C24H21F2N7O3/c1-15(24(35,11-31-13-27-12-28-31)20-8-5-18(25)9-21(20)26)33-23(34)32(14-29-33)19-6-3-17(4-7-19)22-10-36-16(2)30-22/h3-10,12-15,35H,11H2,1-2H3/t15-,24-/m1/s1.
What are the key properties of 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1,2,4-triazol-3-one?
2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1,2,4-triazol-3-one has a molecular weight of 493.47 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 3002948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).