5-(thian-4-yl)-2H-1,2,4-triazin-3-one

C8H11N3OS — CID 105450795

IUPAC5-(thian-4-yl)-2H-1,2,4-triazin-3-one
SMILESO=c1nc(C2CCSCC2)cn[nH]1
InChIInChI=1S/C8H11N3OS/c12-8-10-7(5-9-11-8)6-1-3-13-4-2-6/h5-6H,1-4H2,(H,10,11,12)
InChIKeyDEONSJLRJHKYTO-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.78
Rot. Bonds1

About 5-(thian-4-yl)-2H-1,2,4-triazin-3-one

5-(thian-4-yl)-2H-1,2,4-triazin-3-one (PubChem CID 105450795) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 5-(thian-4-yl)-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-(thian-4-yl)-2H-1,2,4-triazin-3-one
PubChem CID105450795
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name5-(thian-4-yl)-2H-1,2,4-triazin-3-one
SMILESO=c1nc(C2CCSCC2)cn[nH]1
InChIInChI=1S/C8H11N3OS/c12-8-10-7(5-9-11-8)6-1-3-13-4-2-6/h5-6H,1-4H2,(H,10,11,12)
InChIKeyDEONSJLRJHKYTO-UHFFFAOYSA-N
XLogP0.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(thian-4-yl)-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-(thian-4-yl)-2H-1,2,4-triazin-3-one (CID 105450795) is 5-(thian-4-yl)-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-(thian-4-yl)-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-(thian-4-yl)-2H-1,2,4-triazin-3-one is O=c1nc(C2CCSCC2)cn[nH]1.
What is the InChIKey of 5-(thian-4-yl)-2H-1,2,4-triazin-3-one?
The InChIKey is DEONSJLRJHKYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c12-8-10-7(5-9-11-8)6-1-3-13-4-2-6/h5-6H,1-4H2,(H,10,11,12).
What are the key properties of 5-(thian-4-yl)-2H-1,2,4-triazin-3-one?
5-(thian-4-yl)-2H-1,2,4-triazin-3-one has a molecular weight of 197.26 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thian-4-yl)-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 105450795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).