2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-difluorophenyl)ethanol

C22H26F2N4OS — CID 112839926

IUPAC2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-difluorophenyl)ethanol
SMILESCCN(CC)c1ccc(-c2nnc(SCC(O)c3ccc(F)cc3F)n2CC)cc1
InChIInChI=1S/C22H26F2N4OS/c1-4-27(5-2)17-10-7-15(8-11-17)21-25-26-22(28(21)6-3)30-14-20(29)18-12-9-16(23)13-19(18)24/h7-13,20,29H,4-6,14H2,1-3H3
InChIKeyILTPUYJXGLQJMU-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.92
Rot. Bonds9

About 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-difluorophenyl)ethanol

2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-difluorophenyl)ethanol (PubChem CID 112839926) has the molecular formula C22H26F2N4OS and a molecular weight of 432.54 g/mol. Its IUPAC name is 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-difluorophenyl)ethanol.

Molecular Properties

Compound Name2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-difluorophenyl)ethanol
PubChem CID112839926
Molecular FormulaC22H26F2N4OS
Molecular Weight432.54 g/mol
Exact Mass432.18
IUPAC Name2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-difluorophenyl)ethanol
SMILESCCN(CC)c1ccc(-c2nnc(SCC(O)c3ccc(F)cc3F)n2CC)cc1
InChIInChI=1S/C22H26F2N4OS/c1-4-27(5-2)17-10-7-15(8-11-17)21-25-26-22(28(21)6-3)30-14-20(29)18-12-9-16(23)13-19(18)24/h7-13,20,29H,4-6,14H2,1-3H3
InChIKeyILTPUYJXGLQJMU-UHFFFAOYSA-N
XLogP4.92
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-difluorophenyl)ethanol with MolForge

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Related Compounds

1-(2,4-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110897566
1-[4-[3-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
CID 55409940
(1R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 2479408
4-[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylaniline
CID 55525009
1-(4-fluoro-2-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 111629924
1-(4-fluoro-2-methylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 111629902
N-[1-(2,4-difluorophenyl)ethyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55319375
(2R)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide
CID 41468990
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 19641892
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 74674049
N-ethyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7886808
3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole
CID 967172

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-difluorophenyl)ethanol?
The IUPAC name of 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-difluorophenyl)ethanol (CID 112839926) is 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-difluorophenyl)ethanol.
What is the SMILES notation for 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-difluorophenyl)ethanol?
The canonical SMILES for 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-difluorophenyl)ethanol is CCN(CC)c1ccc(-c2nnc(SCC(O)c3ccc(F)cc3F)n2CC)cc1.
What is the InChIKey of 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-difluorophenyl)ethanol?
The InChIKey is ILTPUYJXGLQJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4OS/c1-4-27(5-2)17-10-7-15(8-11-17)21-25-26-22(28(21)6-3)30-14-20(29)18-12-9-16(23)13-19(18)24/h7-13,20,29H,4-6,14H2,1-3H3.
What are the key properties of 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-difluorophenyl)ethanol?
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-difluorophenyl)ethanol has a molecular weight of 432.54 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-difluorophenyl)ethanol is sourced from PubChem (CID 112839926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).