1-(2-methyltriazol-4-yl)-2-thiomorpholin-3-ylethanone

C9H14N4OS — CID 130603430

IUPAC1-(2-methyltriazol-4-yl)-2-thiomorpholin-3-ylethanone
SMILESCn1ncc(C(=O)CC2CSCCN2)n1
InChIInChI=1S/C9H14N4OS/c1-13-11-5-8(12-13)9(14)4-7-6-15-3-2-10-7/h5,7,10H,2-4,6H2,1H3
InChIKeyLOQKHHLGPPJHTH-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.09
Rot. Bonds3

About 1-(2-methyltriazol-4-yl)-2-thiomorpholin-3-ylethanone

1-(2-methyltriazol-4-yl)-2-thiomorpholin-3-ylethanone (PubChem CID 130603430) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-(2-methyltriazol-4-yl)-2-thiomorpholin-3-ylethanone.

Molecular Properties

Compound Name1-(2-methyltriazol-4-yl)-2-thiomorpholin-3-ylethanone
PubChem CID130603430
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC Name1-(2-methyltriazol-4-yl)-2-thiomorpholin-3-ylethanone
SMILESCn1ncc(C(=O)CC2CSCCN2)n1
InChIInChI=1S/C9H14N4OS/c1-13-11-5-8(12-13)9(14)4-7-6-15-3-2-10-7/h5,7,10H,2-4,6H2,1H3
InChIKeyLOQKHHLGPPJHTH-UHFFFAOYSA-N
XLogP0.09
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-propylimidazol-2-yl)-2-thiomorpholin-3-ylethanone
CID 116586646
1-(4-tert-butylphenyl)-2-thiomorpholin-3-ylethanone
CID 116586667
1-(2-phenylpyrazol-3-yl)-2-thiomorpholin-3-ylethanone
CID 107331683
1-(5-methylthiophen-2-yl)-2-thiomorpholin-3-ylethanone
CID 116586505
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119940798
N-[1-(1-methylpyrazol-4-yl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 119939022
1-(2,5-dimethylpyrazol-3-yl)-3-thiomorpholin-3-ylpropan-2-one
CID 116586576
1-(3-fluoro-5-methylphenyl)-2-thiomorpholin-3-ylethanone
CID 116586513
N-ethyl-N-(4-methyl-1,3-thiazol-2-yl)-2-thiomorpholin-3-ylacetamide
CID 119939621
1-(3-phenyltriazol-4-yl)-2-thiomorpholin-3-ylethanone
CID 114692152
1-quinolin-3-yl-2-thiomorpholin-3-ylethanone
CID 116586477
1-(furan-2-yl)-2-thiomorpholin-3-ylethanone
CID 116586671

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyltriazol-4-yl)-2-thiomorpholin-3-ylethanone?
The IUPAC name of 1-(2-methyltriazol-4-yl)-2-thiomorpholin-3-ylethanone (CID 130603430) is 1-(2-methyltriazol-4-yl)-2-thiomorpholin-3-ylethanone.
What is the SMILES notation for 1-(2-methyltriazol-4-yl)-2-thiomorpholin-3-ylethanone?
The canonical SMILES for 1-(2-methyltriazol-4-yl)-2-thiomorpholin-3-ylethanone is Cn1ncc(C(=O)CC2CSCCN2)n1.
What is the InChIKey of 1-(2-methyltriazol-4-yl)-2-thiomorpholin-3-ylethanone?
The InChIKey is LOQKHHLGPPJHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-13-11-5-8(12-13)9(14)4-7-6-15-3-2-10-7/h5,7,10H,2-4,6H2,1H3.
What are the key properties of 1-(2-methyltriazol-4-yl)-2-thiomorpholin-3-ylethanone?
1-(2-methyltriazol-4-yl)-2-thiomorpholin-3-ylethanone has a molecular weight of 226.30 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyltriazol-4-yl)-2-thiomorpholin-3-ylethanone is sourced from PubChem (CID 130603430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).