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

C4H5N3OS — CID 176847697

IUPAC3-(sulfanylmethyl)-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(CS)[nH]1
InChIInChI=1S/C4H5N3OS/c8-4-1-5-7-3(2-9)6-4/h1,9H,2H2,(H,6,7,8)
InChIKeyUKIPNQDRBFMHOR-UHFFFAOYSA-N
MW143.17 g/mol
LogP-0.41
Rot. Bonds1

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

3-(sulfanylmethyl)-4H-1,2,4-triazin-5-one (PubChem CID 176847697) has the molecular formula C4H5N3OS and a molecular weight of 143.17 g/mol. Its IUPAC name is 3-(sulfanylmethyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(sulfanylmethyl)-4H-1,2,4-triazin-5-one
PubChem CID176847697
Molecular FormulaC4H5N3OS
Molecular Weight143.17 g/mol
Exact Mass143.02
IUPAC Name3-(sulfanylmethyl)-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(CS)[nH]1
InChIInChI=1S/C4H5N3OS/c8-4-1-5-7-3(2-9)6-4/h1,9H,2H2,(H,6,7,8)
InChIKeyUKIPNQDRBFMHOR-UHFFFAOYSA-N
XLogP-0.41
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.17
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(sulfanylmethyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(sulfanylmethyl)-4H-1,2,4-triazin-5-one (CID 176847697) is 3-(sulfanylmethyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(sulfanylmethyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(sulfanylmethyl)-4H-1,2,4-triazin-5-one is O=c1cnnc(CS)[nH]1.
What is the InChIKey of 3-(sulfanylmethyl)-4H-1,2,4-triazin-5-one?
The InChIKey is UKIPNQDRBFMHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3OS/c8-4-1-5-7-3(2-9)6-4/h1,9H,2H2,(H,6,7,8).
What are the key properties of 3-(sulfanylmethyl)-4H-1,2,4-triazin-5-one?
3-(sulfanylmethyl)-4H-1,2,4-triazin-5-one has a molecular weight of 143.17 g/mol, XLogP of -0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(sulfanylmethyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 176847697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).