4-[3-[4-(2-methylpropyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine

C25H30N4O3S2 — CID 71954483

IUPAC4-[3-[4-(2-methylpropyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
SMILESCC(C)Cn1c(SCC=Cc2ccccc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C25H30N4O3S2/c1-20(2)19-29-24(26-27-25(29)33-17-7-10-21-8-4-3-5-9-21)22-11-6-12-23(18-22)34(30,31)28-13-15-32-16-14-28/h3-12,18,20H,13-17,19H2,1-2H3
InChIKeyGAJYWVRKDOTYMM-UHFFFAOYSA-N
MW498.67 g/mol
LogP4.43
Rot. Bonds9

About 4-[3-[4-(2-methylpropyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine

4-[3-[4-(2-methylpropyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine (PubChem CID 71954483) has the molecular formula C25H30N4O3S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 4-[3-[4-(2-methylpropyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-[4-(2-methylpropyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
PubChem CID71954483
Molecular FormulaC25H30N4O3S2
Molecular Weight498.67 g/mol
Exact Mass498.18
IUPAC Name4-[3-[4-(2-methylpropyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
SMILESCC(C)Cn1c(SCC=Cc2ccccc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C25H30N4O3S2/c1-20(2)19-29-24(26-27-25(29)33-17-7-10-21-8-4-3-5-9-21)22-11-6-12-23(18-22)34(30,31)28-13-15-32-16-14-28/h3-12,18,20H,13-17,19H2,1-2H3
InChIKeyGAJYWVRKDOTYMM-UHFFFAOYSA-N
XLogP4.43
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[3-[4-(2-methylpropyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine with MolForge

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Related Compounds

2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2078832
2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 2479638
(2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2125167
4-[3-[5-(3-phenylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine
CID 4880490
4-[3-[4-[(2R)-butan-2-yl]-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 2369244
3-[[4-benzyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 42985887
3-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7876797
4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 9100870
4-[3-[5-[[2-[(E)-2-(4-bromophenyl)ethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 166353357
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 99684084
N-cycloheptyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 98413485
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-methylpropyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
The IUPAC name of 4-[3-[4-(2-methylpropyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine (CID 71954483) is 4-[3-[4-(2-methylpropyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-[4-(2-methylpropyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-[4-(2-methylpropyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine is CC(C)Cn1c(SCC=Cc2ccccc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 4-[3-[4-(2-methylpropyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
The InChIKey is GAJYWVRKDOTYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S2/c1-20(2)19-29-24(26-27-25(29)33-17-7-10-21-8-4-3-5-9-21)22-11-6-12-23(18-22)34(30,31)28-13-15-32-16-14-28/h3-12,18,20H,13-17,19H2,1-2H3.
What are the key properties of 4-[3-[4-(2-methylpropyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
4-[3-[4-(2-methylpropyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine has a molecular weight of 498.67 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-methylpropyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 71954483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).