4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine

C17H24N4O3S2 — CID 9100870

IUPAC4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
SMILESCC[C@@H](C)n1c(SC)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H24N4O3S2/c1-4-13(2)21-16(18-19-17(21)25-3)14-6-5-7-15(12-14)26(22,23)20-8-10-24-11-9-20/h5-7,12-13H,4,8-11H2,1-3H3/t13-/m1/s1
InChIKeyNPAYJGOYLBQMHO-CYBMUJFWSA-N
MW396.54 g/mol
LogP2.66
Rot. Bonds6

About 4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine

4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine (PubChem CID 9100870) has the molecular formula C17H24N4O3S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
PubChem CID9100870
Molecular FormulaC17H24N4O3S2
Molecular Weight396.54 g/mol
Exact Mass396.13
IUPAC Name4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
SMILESCC[C@@H](C)n1c(SC)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H24N4O3S2/c1-4-13(2)21-16(18-19-17(21)25-3)14-6-5-7-15(12-14)26(22,23)20-8-10-24-11-9-20/h5-7,12-13H,4,8-11H2,1-3H3/t13-/m1/s1
InChIKeyNPAYJGOYLBQMHO-CYBMUJFWSA-N
XLogP2.66
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine with MolForge

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Related Compounds

4-[3-[4-[(2R)-butan-2-yl]-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 2369244
2-[[4-butan-2-yl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 4657970
2-[[4-butan-2-yl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 4166084
4-[[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 98420247
4-[3-[4-[(2S)-butan-2-yl]-5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 2112964
(2R)-2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 98420261
2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
CID 2403740
2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2561639
methyl 5-[2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 98420254
2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2078832
N-cycloheptyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 98413485
2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 2479638

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
The IUPAC name of 4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine (CID 9100870) is 4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine is CC[C@@H](C)n1c(SC)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
The InChIKey is NPAYJGOYLBQMHO-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24N4O3S2/c1-4-13(2)21-16(18-19-17(21)25-3)14-6-5-7-15(12-14)26(22,23)20-8-10-24-11-9-20/h5-7,12-13H,4,8-11H2,1-3H3/t13-/m1/s1.
What are the key properties of 4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine has a molecular weight of 396.54 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 9100870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).