2-(4-fluorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol

C20H22FN3O3S — CID 139613748

IUPAC2-(4-fluorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCS(=O)c1ccc(OC(C)(C)C(O)(Cn2cncn2)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FN3O3S/c1-19(2,27-17-8-10-18(11-9-17)28(3)26)20(25,12-24-14-22-13-23-24)15-4-6-16(21)7-5-15/h4-11,13-14,25H,12H2,1-3H3
InChIKeyHRWGQYZERGNEOE-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.90
Rot. Bonds7

About 2-(4-fluorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol

2-(4-fluorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 139613748) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID139613748
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC Name2-(4-fluorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCS(=O)c1ccc(OC(C)(C)C(O)(Cn2cncn2)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FN3O3S/c1-19(2,27-17-8-10-18(11-9-17)28(3)26)20(25,12-24-14-22-13-23-24)15-4-6-16(21)7-5-15/h4-11,13-14,25H,12H2,1-3H3
InChIKeyHRWGQYZERGNEOE-UHFFFAOYSA-N
XLogP2.90
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-fluorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol with MolForge

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Related Compounds

2-(2,4-dichlorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139613736
(2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol
CID 3007682
2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid
CID 67816989
(4Z)-2-(4-fluorophenyl)-4-hydroxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 88615522
1,1-difluoro-2-[4-(4-fluorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70351077
ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 23324896
2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13313097
(2S)-2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpropan-2-ol
CID 66676543
2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol
CID 19886505
(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 7100274
3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 118554423
1-[2-(2-fluorophenyl)-2-(4-fluorophenyl)propyl]-1,2,4-triazole
CID 123171054

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 2-(4-fluorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 139613748) is 2-(4-fluorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 2-(4-fluorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 2-(4-fluorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol is CS(=O)c1ccc(OC(C)(C)C(O)(Cn2cncn2)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is HRWGQYZERGNEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-19(2,27-17-8-10-18(11-9-17)28(3)26)20(25,12-24-14-22-13-23-24)15-4-6-16(21)7-5-15/h4-11,13-14,25H,12H2,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol?
2-(4-fluorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 403.48 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 139613748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).