2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazole-3-carboxylic acid

C23H17F2N5O3S — CID 24829204

IUPAC2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazole-3-carboxylic acid
SMILESC[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1ncnc1C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C23H17F2N5O3S/c1-13(21-29-19(10-34-21)15-4-2-14(9-26)3-5-15)23(33,17-7-6-16(24)8-18(17)25)11-30-20(22(31)32)27-12-28-30/h2-8,10,12-13,33H,11H2,1H3,(H,31,32)/t13-,23+/m0/s1
InChIKeyXVMUBZQNUCMMBX-ZAMGYDSWSA-N
MW481.48 g/mol
LogP3.94
Rot. Bonds7

About 2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazole-3-carboxylic acid

2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazole-3-carboxylic acid (PubChem CID 24829204) has the molecular formula C23H17F2N5O3S and a molecular weight of 481.48 g/mol. Its IUPAC name is 2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazole-3-carboxylic acid
PubChem CID24829204
Molecular FormulaC23H17F2N5O3S
Molecular Weight481.48 g/mol
Exact Mass481.10
IUPAC Name2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazole-3-carboxylic acid
SMILESC[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1ncnc1C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C23H17F2N5O3S/c1-13(21-29-19(10-34-21)15-4-2-14(9-26)3-5-15)23(33,17-7-6-16(24)8-18(17)25)11-30-20(22(31)32)27-12-28-30/h2-8,10,12-13,33H,11H2,1H3,(H,31,32)/t13-,23+/m0/s1
InChIKeyXVMUBZQNUCMMBX-ZAMGYDSWSA-N
XLogP3.94
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazole-3-carboxylic acid with MolForge

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Related Compounds

4-[2-[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
CID 22645608
4-[2-[6-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-7-(2,4-difluorophenyl)-3,7-dihydroxy-4,8-bis(1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)octan-2-yl]-1,3-thiazol-4-yl]benzonitrile
CID 91593368
[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] dihydrogen phosphate
CID 59963583
[2,6-dichloro-4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]phenyl] acetate
CID 142626602
[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] iodomethyl carbonate
CID 12046104
chloromethyl 2-phenylmethoxybenzoate;[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl 2-phenylmethoxybenzoate;4-[2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
CID 161256238
[4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] (2S)-2-amino-3-methylbutanoate
CID 142626621
bis([4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] (2S)-2-aminopropanoate);2,2,2-trifluoroacetate;bromide
CID 139764383
2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18710280
bis([4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-aminoacetate);2,2,2-trifluoroacetate;bromide
CID 139764370
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-[4-(5-methyl-1,2,4-thiadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10207724
[(2R,3R)-3-[4-(4-cyano(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dipropan-2-yl phosphate
CID 53496379

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazole-3-carboxylic acid (CID 24829204) is 2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazole-3-carboxylic acid is C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1ncnc1C(=O)O)c1ccc(F)cc1F.
What is the InChIKey of 2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazole-3-carboxylic acid?
The InChIKey is XVMUBZQNUCMMBX-ZAMGYDSWSA-N. The full InChI is InChI=1S/C23H17F2N5O3S/c1-13(21-29-19(10-34-21)15-4-2-14(9-26)3-5-15)23(33,17-7-6-16(24)8-18(17)25)11-30-20(22(31)32)27-12-28-30/h2-8,10,12-13,33H,11H2,1H3,(H,31,32)/t13-,23+/m0/s1.
What are the key properties of 2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazole-3-carboxylic acid?
2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazole-3-carboxylic acid has a molecular weight of 481.48 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 24829204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).