4-phenyl-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazol-5-one

C13H16N4OS — CID 139238180

IUPAC4-phenyl-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCSCC2)n1-c1ccccc1
InChIInChI=1S/C13H16N4OS/c18-13-15-14-12(10-16-6-8-19-9-7-16)17(13)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,18)
InChIKeyFHIWTDSMUXJGJQ-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.11
Rot. Bonds3

About 4-phenyl-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazol-5-one

4-phenyl-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 139238180) has the molecular formula C13H16N4OS and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-phenyl-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-phenyl-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID139238180
Molecular FormulaC13H16N4OS
Molecular Weight276.36 g/mol
Exact Mass276.10
IUPAC Name4-phenyl-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCSCC2)n1-c1ccccc1
InChIInChI=1S/C13H16N4OS/c18-13-15-14-12(10-16-6-8-19-9-7-16)17(13)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,18)
InChIKeyFHIWTDSMUXJGJQ-UHFFFAOYSA-N
XLogP1.11
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-phenyl-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazol-5-one (CID 139238180) is 4-phenyl-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-phenyl-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-phenyl-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(CN2CCSCC2)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is FHIWTDSMUXJGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c18-13-15-14-12(10-16-6-8-19-9-7-16)17(13)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,18).
What are the key properties of 4-phenyl-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazol-5-one?
4-phenyl-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 276.36 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 139238180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).