3-[3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione

C19H24N6O3S — CID 55856336

IUPAC3-[3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
SMILESCc1ccccc1-n1c(SCCCN2C(=O)CNC2=O)nnc1N1CCOCC1
InChIInChI=1S/C19H24N6O3S/c1-14-5-2-3-6-15(14)25-17(23-8-10-28-11-9-23)21-22-19(25)29-12-4-7-24-16(26)13-20-18(24)27/h2-3,5-6H,4,7-13H2,1H3,(H,20,27)
InChIKeyLGVOAUYLLJTIIE-UHFFFAOYSA-N
MW416.51 g/mol
LogP1.45
Rot. Bonds7

About 3-[3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione

3-[3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione (PubChem CID 55856336) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is 3-[3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
PubChem CID55856336
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC Name3-[3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
SMILESCc1ccccc1-n1c(SCCCN2C(=O)CNC2=O)nnc1N1CCOCC1
InChIInChI=1S/C19H24N6O3S/c1-14-5-2-3-6-15(14)25-17(23-8-10-28-11-9-23)21-22-19(25)29-12-4-7-24-16(26)13-20-18(24)27/h2-3,5-6H,4,7-13H2,1H3,(H,20,27)
InChIKeyLGVOAUYLLJTIIE-UHFFFAOYSA-N
XLogP1.45
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione (CID 55856336) is 3-[3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione is Cc1ccccc1-n1c(SCCCN2C(=O)CNC2=O)nnc1N1CCOCC1.
What is the InChIKey of 3-[3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione?
The InChIKey is LGVOAUYLLJTIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-14-5-2-3-6-15(14)25-17(23-8-10-28-11-9-23)21-22-19(25)29-12-4-7-24-16(26)13-20-18(24)27/h2-3,5-6H,4,7-13H2,1H3,(H,20,27).
What are the key properties of 3-[3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione?
3-[3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione has a molecular weight of 416.51 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione is sourced from PubChem (CID 55856336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).