1,3-dimorpholin-4-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propane-1,3-dione

C13H19N5O4S — CID 3600623

IUPAC1,3-dimorpholin-4-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propane-1,3-dione
SMILESO=C(C(Sc1ncn[nH]1)C(=O)N1CCOCC1)N1CCOCC1
InChIInChI=1S/C13H19N5O4S/c19-11(17-1-5-21-6-2-17)10(23-13-14-9-15-16-13)12(20)18-3-7-22-8-4-18/h9-10H,1-8H2,(H,14,15,16)
InChIKeyRNISXPDGMLJFAS-UHFFFAOYSA-N
MW341.39 g/mol
LogP-1.02
Rot. Bonds4

About 1,3-dimorpholin-4-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propane-1,3-dione

1,3-dimorpholin-4-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propane-1,3-dione (PubChem CID 3600623) has the molecular formula C13H19N5O4S and a molecular weight of 341.39 g/mol. Its IUPAC name is 1,3-dimorpholin-4-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propane-1,3-dione.

Molecular Properties

Compound Name1,3-dimorpholin-4-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propane-1,3-dione
PubChem CID3600623
Molecular FormulaC13H19N5O4S
Molecular Weight341.39 g/mol
Exact Mass341.12
IUPAC Name1,3-dimorpholin-4-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propane-1,3-dione
SMILESO=C(C(Sc1ncn[nH]1)C(=O)N1CCOCC1)N1CCOCC1
InChIInChI=1S/C13H19N5O4S/c19-11(17-1-5-21-6-2-17)10(23-13-14-9-15-16-13)12(20)18-3-7-22-8-4-18/h9-10H,1-8H2,(H,14,15,16)
InChIKeyRNISXPDGMLJFAS-UHFFFAOYSA-N
XLogP-1.02
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1,3-dimorpholin-4-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propane-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-morpholin-4-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 17442128
2-[[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]-1,3-dimorpholin-4-ylpropane-1,3-dione
CID 40617502
5-(difluoromethylsulfanyl)-1H-1,2,4-triazole
CID 130656943
3-methyl-1-morpholin-4-yl-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one
CID 71898701
2-morpholin-4-yl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 18873860
azetidin-1-yl-[4-(1H-1,2,4-triazol-5-yl)oxan-4-yl]methanone
CID 166310213
5-bromo-4-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-1H-pyridazin-6-one
CID 114386240
(2R)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 8706618
(2R)-1-morpholin-4-yl-2-(6-phenylpyrimidin-4-yl)sulfanylpropan-1-one
CID 42345635
2-hydroxysulfanyl-2-(2-methylimidazol-1-yl)-1-morpholin-4-ylethanone
CID 57211832
(2S)-1-pyrrolidin-1-yl-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
CID 124756386
1-morpholin-4-yl-2-phenyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 17409352

Frequently Asked Questions

What is the IUPAC name of 1,3-dimorpholin-4-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propane-1,3-dione?
The IUPAC name of 1,3-dimorpholin-4-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propane-1,3-dione (CID 3600623) is 1,3-dimorpholin-4-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propane-1,3-dione.
What is the SMILES notation for 1,3-dimorpholin-4-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propane-1,3-dione?
The canonical SMILES for 1,3-dimorpholin-4-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propane-1,3-dione is O=C(C(Sc1ncn[nH]1)C(=O)N1CCOCC1)N1CCOCC1.
What is the InChIKey of 1,3-dimorpholin-4-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propane-1,3-dione?
The InChIKey is RNISXPDGMLJFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O4S/c19-11(17-1-5-21-6-2-17)10(23-13-14-9-15-16-13)12(20)18-3-7-22-8-4-18/h9-10H,1-8H2,(H,14,15,16).
What are the key properties of 1,3-dimorpholin-4-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propane-1,3-dione?
1,3-dimorpholin-4-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propane-1,3-dione has a molecular weight of 341.39 g/mol, XLogP of -1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimorpholin-4-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propane-1,3-dione is sourced from PubChem (CID 3600623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).