1-thiomorpholin-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one

C9H14N4OS — CID 51083048

IUPAC1-thiomorpholin-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)N1CCSCC1
InChIInChI=1S/C9H14N4OS/c14-9(12-3-5-15-6-4-12)1-2-13-8-10-7-11-13/h7-8H,1-6H2
InChIKeyLSJZABIEYJFOTJ-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.24
Rot. Bonds3

About 1-thiomorpholin-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one

1-thiomorpholin-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 51083048) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-thiomorpholin-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-thiomorpholin-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID51083048
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC Name1-thiomorpholin-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)N1CCSCC1
InChIInChI=1S/C9H14N4OS/c14-9(12-3-5-15-6-4-12)1-2-13-8-10-7-11-13/h7-8H,1-6H2
InChIKeyLSJZABIEYJFOTJ-UHFFFAOYSA-N
XLogP0.24
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-thiomorpholin-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-thiomorpholin-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one (CID 51083048) is 1-thiomorpholin-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-thiomorpholin-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-thiomorpholin-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one is O=C(CCn1cncn1)N1CCSCC1.
What is the InChIKey of 1-thiomorpholin-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is LSJZABIEYJFOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c14-9(12-3-5-15-6-4-12)1-2-13-8-10-7-11-13/h7-8H,1-6H2.
What are the key properties of 1-thiomorpholin-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one?
1-thiomorpholin-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 226.30 g/mol, XLogP of 0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiomorpholin-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 51083048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).