1-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C12H20N4O2S — CID 3228145

IUPAC1-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(C)n1CCN1CCOCC1
InChIInChI=1S/C12H20N4O2S/c1-10(17)9-19-12-14-13-11(2)16(12)4-3-15-5-7-18-8-6-15/h3-9H2,1-2H3
InChIKeyHYOBWLKUYIFIIE-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.60
Rot. Bonds6

About 1-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 3228145) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID3228145
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name1-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(C)n1CCN1CCOCC1
InChIInChI=1S/C12H20N4O2S/c1-10(17)9-19-12-14-13-11(2)16(12)4-3-15-5-7-18-8-6-15/h3-9H2,1-2H3
InChIKeyHYOBWLKUYIFIIE-UHFFFAOYSA-N
XLogP0.60
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 ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 3228145) is 1-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1nnc(C)n1CCN1CCOCC1.
What is the InChIKey of 1-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is HYOBWLKUYIFIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-10(17)9-19-12-14-13-11(2)16(12)4-3-15-5-7-18-8-6-15/h3-9H2,1-2H3.
What are the key properties of 1-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 284.38 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 3228145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).