4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile

C22H18F2N5OS+ — CID 86757479

IUPAC4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESC[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(C[n+]1cnc[nH]1)c1cc(F)ccc1F
InChIInChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/p+1/t14-,22+/m0/s1
InChIKeyDDFOUSQFMYRUQK-RCDICMHDSA-O
MW438.48 g/mol
LogP3.66
Rot. Bonds6

About 4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 86757479) has the molecular formula C22H18F2N5OS+ and a molecular weight of 438.48 g/mol. Its IUPAC name is 4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID86757479
Molecular FormulaC22H18F2N5OS+
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC Name4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESC[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(C[n+]1cnc[nH]1)c1cc(F)ccc1F
InChIInChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/p+1/t14-,22+/m0/s1
InChIKeyDDFOUSQFMYRUQK-RCDICMHDSA-O
XLogP3.66
TPSA89.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile (CID 86757479) is 4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile is C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(C[n+]1cnc[nH]1)c1cc(F)ccc1F.
What is the InChIKey of 4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is DDFOUSQFMYRUQK-RCDICMHDSA-O. The full InChI is InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/p+1/t14-,22+/m0/s1.
What are the key properties of 4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 438.48 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 86757479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).