3-methyl-3-methylsulfanyl-1-(1,2,4-triazol-1-yl)-2-[2-(trifluoromethyl)phenyl]butan-2-ol

C15H18F3N3OS — CID 22645501

IUPAC3-methyl-3-methylsulfanyl-1-(1,2,4-triazol-1-yl)-2-[2-(trifluoromethyl)phenyl]butan-2-ol
SMILESCSC(C)(C)C(O)(Cn1cncn1)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H18F3N3OS/c1-13(2,23-3)14(22,8-21-10-19-9-20-21)11-6-4-5-7-12(11)15(16,17)18/h4-7,9-10,22H,8H2,1-3H3
InChIKeyDORJLXYZUXWZSZ-UHFFFAOYSA-N
MW345.39 g/mol
LogP3.33
Rot. Bonds5

About 3-methyl-3-methylsulfanyl-1-(1,2,4-triazol-1-yl)-2-[2-(trifluoromethyl)phenyl]butan-2-ol

3-methyl-3-methylsulfanyl-1-(1,2,4-triazol-1-yl)-2-[2-(trifluoromethyl)phenyl]butan-2-ol (PubChem CID 22645501) has the molecular formula C15H18F3N3OS and a molecular weight of 345.39 g/mol. Its IUPAC name is 3-methyl-3-methylsulfanyl-1-(1,2,4-triazol-1-yl)-2-[2-(trifluoromethyl)phenyl]butan-2-ol.

Molecular Properties

Compound Name3-methyl-3-methylsulfanyl-1-(1,2,4-triazol-1-yl)-2-[2-(trifluoromethyl)phenyl]butan-2-ol
PubChem CID22645501
Molecular FormulaC15H18F3N3OS
Molecular Weight345.39 g/mol
Exact Mass345.11
IUPAC Name3-methyl-3-methylsulfanyl-1-(1,2,4-triazol-1-yl)-2-[2-(trifluoromethyl)phenyl]butan-2-ol
SMILESCSC(C)(C)C(O)(Cn1cncn1)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H18F3N3OS/c1-13(2,23-3)14(22,8-21-10-19-9-20-21)11-6-4-5-7-12(11)15(16,17)18/h4-7,9-10,22H,8H2,1-3H3
InChIKeyDORJLXYZUXWZSZ-UHFFFAOYSA-N
XLogP3.33
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methyl-3-methylsulfanyl-1-(1,2,4-triazol-1-yl)-2-[2-(trifluoromethyl)phenyl]butan-2-ol with MolForge

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Related Compounds

2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 151101839
2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 118524666
2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 163456117
(2R,3R)-3-amino-2-(2-fluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10658310
1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10594877
2-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 71322817
1-[2-(2-fluorophenyl)-2-(4-fluorophenyl)propyl]-1,2,4-triazole
CID 123171054
N-cyclopropyl-2,2-difluoro-3-(2-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide
CID 18955395
1-(3,3-difluoro-2-methoxy-3-methylsulfanyl-2-phenylpropyl)-1,2,4-triazole
CID 139796626
2-(2,4-difluorophenyl)-4,4,5,5,5-pentafluoro-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,3-diol
CID 23324898
7-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylheptan-1-ol
CID 10549678
1-(2-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782960

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-methylsulfanyl-1-(1,2,4-triazol-1-yl)-2-[2-(trifluoromethyl)phenyl]butan-2-ol?
The IUPAC name of 3-methyl-3-methylsulfanyl-1-(1,2,4-triazol-1-yl)-2-[2-(trifluoromethyl)phenyl]butan-2-ol (CID 22645501) is 3-methyl-3-methylsulfanyl-1-(1,2,4-triazol-1-yl)-2-[2-(trifluoromethyl)phenyl]butan-2-ol.
What is the SMILES notation for 3-methyl-3-methylsulfanyl-1-(1,2,4-triazol-1-yl)-2-[2-(trifluoromethyl)phenyl]butan-2-ol?
The canonical SMILES for 3-methyl-3-methylsulfanyl-1-(1,2,4-triazol-1-yl)-2-[2-(trifluoromethyl)phenyl]butan-2-ol is CSC(C)(C)C(O)(Cn1cncn1)c1ccccc1C(F)(F)F.
What is the InChIKey of 3-methyl-3-methylsulfanyl-1-(1,2,4-triazol-1-yl)-2-[2-(trifluoromethyl)phenyl]butan-2-ol?
The InChIKey is DORJLXYZUXWZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3OS/c1-13(2,23-3)14(22,8-21-10-19-9-20-21)11-6-4-5-7-12(11)15(16,17)18/h4-7,9-10,22H,8H2,1-3H3.
What are the key properties of 3-methyl-3-methylsulfanyl-1-(1,2,4-triazol-1-yl)-2-[2-(trifluoromethyl)phenyl]butan-2-ol?
3-methyl-3-methylsulfanyl-1-(1,2,4-triazol-1-yl)-2-[2-(trifluoromethyl)phenyl]butan-2-ol has a molecular weight of 345.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-methylsulfanyl-1-(1,2,4-triazol-1-yl)-2-[2-(trifluoromethyl)phenyl]butan-2-ol is sourced from PubChem (CID 22645501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).