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

C24H30N4O3S2 — CID 2485314

IUPAC4-[3-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
SMILESCc1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2CC(C)C)cc1
InChIInChI=1S/C24H30N4O3S2/c1-18(2)16-28-23(25-26-24(28)32-17-20-9-7-19(3)8-10-20)21-5-4-6-22(15-21)33(29,30)27-11-13-31-14-12-27/h4-10,15,18H,11-14,16-17H2,1-3H3
InChIKeyXOHDBTHGCAJFHY-UHFFFAOYSA-N
MW486.66 g/mol
LogP4.22
Rot. Bonds8

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

4-[3-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine (PubChem CID 2485314) has the molecular formula C24H30N4O3S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 4-[3-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
PubChem CID2485314
Molecular FormulaC24H30N4O3S2
Molecular Weight486.66 g/mol
Exact Mass486.18
IUPAC Name4-[3-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
SMILESCc1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2CC(C)C)cc1
InChIInChI=1S/C24H30N4O3S2/c1-18(2)16-28-23(25-26-24(28)32-17-20-9-7-19(3)8-10-20)21-5-4-6-22(15-21)33(29,30)27-11-13-31-14-12-27/h4-10,15,18H,11-14,16-17H2,1-3H3
InChIKeyXOHDBTHGCAJFHY-UHFFFAOYSA-N
XLogP4.22
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[4-(4-Methyl-5-methylsulfanyl-4H-[1,2,4]triazol-3-yl)-benzenesulfonyl]-morpholine
CID 1168066
[5-[4-(Morpholine-4-sulfonyl)-phenyl]-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 644832
2-{4-Methyl-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-(3-methyl-piperidin-1-yl)-ethanone
CID 644853
4-{4-[4-Ethyl-5-(2-piperidin-1-yl-ethylsulfanyl)-4H-[1,2,4]triazol-3-yl]-benzenesulfonyl}-morpholine
CID 648251
4-{4-[5-Ethylsulfanyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-yl]-benzenesulfonyl}-morpholine
CID 649327
2-{4-Benzyl-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 650379
1-{4-Methyl-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-propan-2-one
CID 1140752
4-[4-(5-Ethylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-benzenesulfonyl]-morpholine
CID 1168068
4-[4-(5-Isopropylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-benzenesulfonyl]-morpholine
CID 1168070
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2396192
4-[3-[4-Cyclopentyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 2514734
N,N-diethyl-3-[5-(ethylthio)-4-(phenylmethyl)-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2547678

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
The IUPAC name of 4-[3-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine (CID 2485314) is 4-[3-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine is Cc1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2CC(C)C)cc1.
What is the InChIKey of 4-[3-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
The InChIKey is XOHDBTHGCAJFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S2/c1-18(2)16-28-23(25-26-24(28)32-17-20-9-7-19(3)8-10-20)21-5-4-6-22(15-21)33(29,30)27-11-13-31-14-12-27/h4-10,15,18H,11-14,16-17H2,1-3H3.
What are the key properties of 4-[3-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
4-[3-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine has a molecular weight of 486.66 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 2485314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).