2-(2-methyl-1,2,4-triazol-3-yl)-1-thiomorpholin-3-ylethanone

C9H14N4OS — CID 116609655

IUPAC2-(2-methyl-1,2,4-triazol-3-yl)-1-thiomorpholin-3-ylethanone
SMILESCn1ncnc1CC(=O)C1CSCCN1
InChIInChI=1S/C9H14N4OS/c1-13-9(11-6-12-13)4-8(14)7-5-15-3-2-10-7/h6-7,10H,2-5H2,1H3
InChIKeyCLIHJFOPLUEZQL-UHFFFAOYSA-N
MW226.30 g/mol
LogP-0.37
Rot. Bonds3

About 2-(2-methyl-1,2,4-triazol-3-yl)-1-thiomorpholin-3-ylethanone

2-(2-methyl-1,2,4-triazol-3-yl)-1-thiomorpholin-3-ylethanone (PubChem CID 116609655) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-(2-methyl-1,2,4-triazol-3-yl)-1-thiomorpholin-3-ylethanone.

Molecular Properties

Compound Name2-(2-methyl-1,2,4-triazol-3-yl)-1-thiomorpholin-3-ylethanone
PubChem CID116609655
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC Name2-(2-methyl-1,2,4-triazol-3-yl)-1-thiomorpholin-3-ylethanone
SMILESCn1ncnc1CC(=O)C1CSCCN1
InChIInChI=1S/C9H14N4OS/c1-13-9(11-6-12-13)4-8(14)7-5-15-3-2-10-7/h6-7,10H,2-5H2,1H3
InChIKeyCLIHJFOPLUEZQL-UHFFFAOYSA-N
XLogP-0.37
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 ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methylphenyl)-1-thiomorpholin-3-ylethanone
CID 116609599
2-(cyclopenten-1-yl)-1-thiomorpholin-3-ylethanone
CID 130857171
2-(4-fluorophenyl)-1-thiomorpholin-3-ylethanone
CID 116609502
2-(2-ethyl-5-methylpyrazol-3-yl)-1-thiomorpholin-3-ylethanone
CID 116609657
2-(6-ethylnaphthalen-2-yl)-1-thiomorpholin-3-ylethanone
CID 54573694
1-(1,1-dioxothian-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114980101
2-(1-ethylindazol-3-yl)-1-thiomorpholin-3-ylethanone
CID 116609723
2-(2,4-dichlorophenyl)-1-thiomorpholin-3-ylethanone
CID 116609447
4-amino-4-cyclopropyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one
CID 116608862
(3S)-3-(1-methylpyrazol-4-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine
CID 99833086
1-(4-methylcyclohexen-1-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 103451165
2-(2-chloro-4-fluorophenyl)-1-thiomorpholin-3-ylethanone
CID 116609601

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,2,4-triazol-3-yl)-1-thiomorpholin-3-ylethanone?
The IUPAC name of 2-(2-methyl-1,2,4-triazol-3-yl)-1-thiomorpholin-3-ylethanone (CID 116609655) is 2-(2-methyl-1,2,4-triazol-3-yl)-1-thiomorpholin-3-ylethanone.
What is the SMILES notation for 2-(2-methyl-1,2,4-triazol-3-yl)-1-thiomorpholin-3-ylethanone?
The canonical SMILES for 2-(2-methyl-1,2,4-triazol-3-yl)-1-thiomorpholin-3-ylethanone is Cn1ncnc1CC(=O)C1CSCCN1.
What is the InChIKey of 2-(2-methyl-1,2,4-triazol-3-yl)-1-thiomorpholin-3-ylethanone?
The InChIKey is CLIHJFOPLUEZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-13-9(11-6-12-13)4-8(14)7-5-15-3-2-10-7/h6-7,10H,2-5H2,1H3.
What are the key properties of 2-(2-methyl-1,2,4-triazol-3-yl)-1-thiomorpholin-3-ylethanone?
2-(2-methyl-1,2,4-triazol-3-yl)-1-thiomorpholin-3-ylethanone has a molecular weight of 226.30 g/mol, XLogP of -0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,2,4-triazol-3-yl)-1-thiomorpholin-3-ylethanone is sourced from PubChem (CID 116609655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).