4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylbutan-1-one

C15H21N5O2S — CID 2488962

IUPAC4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylbutan-1-one
SMILESCc1cc(C)n2nc(SCCCC(=O)N3CCOCC3)nc2n1
InChIInChI=1S/C15H21N5O2S/c1-11-10-12(2)20-14(16-11)17-15(18-20)23-9-3-4-13(21)19-5-7-22-8-6-19/h10H,3-9H2,1-2H3
InChIKeyWQBQEHDNHHKFAY-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.47
Rot. Bonds5

About 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylbutan-1-one

4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylbutan-1-one (PubChem CID 2488962) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylbutan-1-one
PubChem CID2488962
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylbutan-1-one
SMILESCc1cc(C)n2nc(SCCCC(=O)N3CCOCC3)nc2n1
InChIInChI=1S/C15H21N5O2S/c1-11-10-12(2)20-14(16-11)17-15(18-20)23-9-3-4-13(21)19-5-7-22-8-6-19/h10H,3-9H2,1-2H3
InChIKeyWQBQEHDNHHKFAY-UHFFFAOYSA-N
XLogP1.47
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylbutan-1-one?
The IUPAC name of 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylbutan-1-one (CID 2488962) is 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylbutan-1-one is Cc1cc(C)n2nc(SCCCC(=O)N3CCOCC3)nc2n1.
What is the InChIKey of 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylbutan-1-one?
The InChIKey is WQBQEHDNHHKFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-11-10-12(2)20-14(16-11)17-15(18-20)23-9-3-4-13(21)19-5-7-22-8-6-19/h10H,3-9H2,1-2H3.
What are the key properties of 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylbutan-1-one?
4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylbutan-1-one has a molecular weight of 335.43 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 2488962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).