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

C25H30N4O3S2 — CID 2514734

IUPAC4-[3-[4-cyclopentyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
SMILESCc1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2C2CCCC2)cc1
InChIInChI=1S/C25H30N4O3S2/c1-19-9-11-20(12-10-19)18-33-25-27-26-24(29(25)22-6-2-3-7-22)21-5-4-8-23(17-21)34(30,31)28-13-15-32-16-14-28/h4-5,8-12,17,22H,2-3,6-7,13-16,18H2,1H3
InChIKeyVFQCMKHIMYKXAY-UHFFFAOYSA-N
MW498.67 g/mol
LogP4.68
Rot. Bonds7

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

4-[3-[4-cyclopentyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine (PubChem CID 2514734) has the molecular formula C25H30N4O3S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 4-[3-[4-cyclopentyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-[4-cyclopentyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
PubChem CID2514734
Molecular FormulaC25H30N4O3S2
Molecular Weight498.67 g/mol
Exact Mass498.18
IUPAC Name4-[3-[4-cyclopentyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
SMILESCc1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2C2CCCC2)cc1
InChIInChI=1S/C25H30N4O3S2/c1-19-9-11-20(12-10-19)18-33-25-27-26-24(29(25)22-6-2-3-7-22)21-5-4-8-23(17-21)34(30,31)28-13-15-32-16-14-28/h4-5,8-12,17,22H,2-3,6-7,13-16,18H2,1H3
InChIKeyVFQCMKHIMYKXAY-UHFFFAOYSA-N
XLogP4.68
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-cyclopentyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
The IUPAC name of 4-[3-[4-cyclopentyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine (CID 2514734) is 4-[3-[4-cyclopentyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-[4-cyclopentyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-[4-cyclopentyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine is Cc1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2C2CCCC2)cc1.
What is the InChIKey of 4-[3-[4-cyclopentyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
The InChIKey is VFQCMKHIMYKXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S2/c1-19-9-11-20(12-10-19)18-33-25-27-26-24(29(25)22-6-2-3-7-22)21-5-4-8-23(17-21)34(30,31)28-13-15-32-16-14-28/h4-5,8-12,17,22H,2-3,6-7,13-16,18H2,1H3.
What are the key properties of 4-[3-[4-cyclopentyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?
4-[3-[4-cyclopentyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine has a molecular weight of 498.67 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-cyclopentyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 2514734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).