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

C22H16F3N5OS — CID 22645608

IUPAC4-[2-[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1cc(F)c(F)cc1F
InChIInChI=1S/C22H16F3N5OS/c1-13(21-29-20(9-32-21)15-4-2-14(8-26)3-5-15)22(31,10-30-12-27-11-28-30)16-6-18(24)19(25)7-17(16)23/h2-7,9,11-13,31H,10H2,1H3
InChIKeyFALATLITVOGQNN-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.38
Rot. Bonds6

About 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

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 (PubChem CID 22645608) has the molecular formula C22H16F3N5OS and a molecular weight of 455.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[2-[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID22645608
Molecular FormulaC22H16F3N5OS
Molecular Weight455.47 g/mol
Exact Mass455.10
IUPAC Name4-[2-[3-hydroxy-4-(1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1cc(F)c(F)cc1F
InChIInChI=1S/C22H16F3N5OS/c1-13(21-29-20(9-32-21)15-4-2-14(8-26)3-5-15)22(31,10-30-12-27-11-28-30)16-6-18(24)19(25)7-17(16)23/h2-7,9,11-13,31H,10H2,1H3
InChIKeyFALATLITVOGQNN-UHFFFAOYSA-N
XLogP4.38
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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-(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
[(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
(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)-2-(2,4-difluorophenyl)-3-[4-[4-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10304405
ditert-butyl [(2R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl phosphate
CID 71010509
[(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
chloro(dimethylphosphoryloxy)methane;[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl dihydrogen phosphate;4-[2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
CID 160729669
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
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-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-hydroxy-2-(2,4,5-trifluorophenyl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate
CID 57312040

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1cc(F)c(F)cc1F.
What is the InChIKey of 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?
The InChIKey is FALATLITVOGQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5OS/c1-13(21-29-20(9-32-21)15-4-2-14(8-26)3-5-15)22(31,10-30-12-27-11-28-30)16-6-18(24)19(25)7-17(16)23/h2-7,9,11-13,31H,10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 455.47 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22645608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).