(2,3-dimethylthiomorpholin-4-yl)-(2H-triazol-4-yl)methanone

C9H14N4OS — CID 115634504

IUPAC(2,3-dimethylthiomorpholin-4-yl)-(2H-triazol-4-yl)methanone
SMILESCC1SCCN(C(=O)c2cn[nH]n2)C1C
InChIInChI=1S/C9H14N4OS/c1-6-7(2)15-4-3-13(6)9(14)8-5-10-12-11-8/h5-7H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyNMXTWUTYOBCDLG-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.77
Rot. Bonds1

About (2,3-dimethylthiomorpholin-4-yl)-(2H-triazol-4-yl)methanone

(2,3-dimethylthiomorpholin-4-yl)-(2H-triazol-4-yl)methanone (PubChem CID 115634504) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is (2,3-dimethylthiomorpholin-4-yl)-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name(2,3-dimethylthiomorpholin-4-yl)-(2H-triazol-4-yl)methanone
PubChem CID115634504
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC Name(2,3-dimethylthiomorpholin-4-yl)-(2H-triazol-4-yl)methanone
SMILESCC1SCCN(C(=O)c2cn[nH]n2)C1C
InChIInChI=1S/C9H14N4OS/c1-6-7(2)15-4-3-13(6)9(14)8-5-10-12-11-8/h5-7H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyNMXTWUTYOBCDLG-UHFFFAOYSA-N
XLogP0.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylthiomorpholin-4-yl)-(2H-triazol-4-yl)methanone?
The IUPAC name of (2,3-dimethylthiomorpholin-4-yl)-(2H-triazol-4-yl)methanone (CID 115634504) is (2,3-dimethylthiomorpholin-4-yl)-(2H-triazol-4-yl)methanone.
What is the SMILES notation for (2,3-dimethylthiomorpholin-4-yl)-(2H-triazol-4-yl)methanone?
The canonical SMILES for (2,3-dimethylthiomorpholin-4-yl)-(2H-triazol-4-yl)methanone is CC1SCCN(C(=O)c2cn[nH]n2)C1C.
What is the InChIKey of (2,3-dimethylthiomorpholin-4-yl)-(2H-triazol-4-yl)methanone?
The InChIKey is NMXTWUTYOBCDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-6-7(2)15-4-3-13(6)9(14)8-5-10-12-11-8/h5-7H,3-4H2,1-2H3,(H,10,11,12).
What are the key properties of (2,3-dimethylthiomorpholin-4-yl)-(2H-triazol-4-yl)methanone?
(2,3-dimethylthiomorpholin-4-yl)-(2H-triazol-4-yl)methanone has a molecular weight of 226.30 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylthiomorpholin-4-yl)-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 115634504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).