8-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[1,3]thiazolo[5,4-f]quinazolin-9-one

C21H16F2N6O2S — CID 71528324

IUPAC8-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[1,3]thiazolo[5,4-f]quinazolin-9-one
SMILESC[C@@H](n1cnc2ccc3ncsc3c2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H16F2N6O2S/c1-12(29-10-25-16-4-5-17-19(32-11-26-17)18(16)20(29)30)21(31,7-28-9-24-8-27-28)14-3-2-13(22)6-15(14)23/h2-6,8-12,31H,7H2,1H3/t12-,21-/m1/s1
InChIKeyGKGVZUKJGPCCGC-XUSGNXJCSA-N
MW454.46 g/mol
LogP3.02
Rot. Bonds5

About 8-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[1,3]thiazolo[5,4-f]quinazolin-9-one

8-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[1,3]thiazolo[5,4-f]quinazolin-9-one (PubChem CID 71528324) has the molecular formula C21H16F2N6O2S and a molecular weight of 454.46 g/mol. Its IUPAC name is 8-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[1,3]thiazolo[5,4-f]quinazolin-9-one.

Molecular Properties

Compound Name8-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[1,3]thiazolo[5,4-f]quinazolin-9-one
PubChem CID71528324
Molecular FormulaC21H16F2N6O2S
Molecular Weight454.46 g/mol
Exact Mass454.10
IUPAC Name8-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[1,3]thiazolo[5,4-f]quinazolin-9-one
SMILESC[C@@H](n1cnc2ccc3ncsc3c2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H16F2N6O2S/c1-12(29-10-25-16-4-5-17-19(32-11-26-17)18(16)20(29)30)21(31,7-28-9-24-8-27-28)14-3-2-13(22)6-15(14)23/h2-6,8-12,31H,7H2,1H3/t12-,21-/m1/s1
InChIKeyGKGVZUKJGPCCGC-XUSGNXJCSA-N
XLogP3.02
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[1,3]thiazolo[5,4-f]quinazolin-9-one with MolForge

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Related Compounds

3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(trifluoromethyl)quinazolin-4-one
CID 18975203
3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrido[2,3-d]pyrimidin-4-one
CID 18975241
7-chloro-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one;1,3-thiazole
CID 174825058
7-(4-chlorophenoxy)-3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one
CID 18975216
3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6-fluoro-1,2,3-benzotriazin-4-one
CID 152591140
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
6-(4-fluorophenyl)-3-[3-(2-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]thieno[3,2-d]pyrimidin-4-one
CID 18975261
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
[[amino-[4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]methylidene]amino] acetate
CID 78190529
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one
CID 10651732
(2R,3R)-2-(2,4-difluorophenyl)-3-(6-methoxypurin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54405564

Frequently Asked Questions

What is the IUPAC name of 8-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[1,3]thiazolo[5,4-f]quinazolin-9-one?
The IUPAC name of 8-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[1,3]thiazolo[5,4-f]quinazolin-9-one (CID 71528324) is 8-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[1,3]thiazolo[5,4-f]quinazolin-9-one.
What is the SMILES notation for 8-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[1,3]thiazolo[5,4-f]quinazolin-9-one?
The canonical SMILES for 8-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[1,3]thiazolo[5,4-f]quinazolin-9-one is C[C@@H](n1cnc2ccc3ncsc3c2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 8-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[1,3]thiazolo[5,4-f]quinazolin-9-one?
The InChIKey is GKGVZUKJGPCCGC-XUSGNXJCSA-N. The full InChI is InChI=1S/C21H16F2N6O2S/c1-12(29-10-25-16-4-5-17-19(32-11-26-17)18(16)20(29)30)21(31,7-28-9-24-8-27-28)14-3-2-13(22)6-15(14)23/h2-6,8-12,31H,7H2,1H3/t12-,21-/m1/s1.
What are the key properties of 8-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[1,3]thiazolo[5,4-f]quinazolin-9-one?
8-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[1,3]thiazolo[5,4-f]quinazolin-9-one has a molecular weight of 454.46 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[1,3]thiazolo[5,4-f]quinazolin-9-one is sourced from PubChem (CID 71528324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).