4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one

C12H20N4O2S — CID 78815295

IUPAC4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
SMILESCCn1c(SCCC(C)=O)nnc1N1CCOCC1
InChIInChI=1S/C12H20N4O2S/c1-3-16-11(15-5-7-18-8-6-15)13-14-12(16)19-9-4-10(2)17/h3-9H2,1-2H3
InChIKeyGKALFWFNNDGZCN-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.21
Rot. Bonds6

About 4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one

4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one (PubChem CID 78815295) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one.

Molecular Properties

Compound Name4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
PubChem CID78815295
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
SMILESCCn1c(SCCC(C)=O)nnc1N1CCOCC1
InChIInChI=1S/C12H20N4O2S/c1-3-16-11(15-5-7-18-8-6-15)13-14-12(16)19-9-4-10(2)17/h3-9H2,1-2H3
InChIKeyGKALFWFNNDGZCN-UHFFFAOYSA-N
XLogP1.21
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
The IUPAC name of 4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one (CID 78815295) is 4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one.
What is the SMILES notation for 4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
The canonical SMILES for 4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one is CCn1c(SCCC(C)=O)nnc1N1CCOCC1.
What is the InChIKey of 4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
The InChIKey is GKALFWFNNDGZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-3-16-11(15-5-7-18-8-6-15)13-14-12(16)19-9-4-10(2)17/h3-9H2,1-2H3.
What are the key properties of 4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one has a molecular weight of 284.38 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one is sourced from PubChem (CID 78815295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).