5-methyl-2-(sulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C7H8N4OS — CID 3085841

IUPAC5-methyl-2-(sulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(CS)nc2n1
InChIInChI=1S/C7H8N4OS/c1-4-2-6(12)11-7(8-4)9-5(3-13)10-11/h2,13H,3H2,1H3,(H,8,9,10)
InChIKeyDZBAOTXCAMRFHP-UHFFFAOYSA-N
MW196.23 g/mol
LogP0.16
Rot. Bonds1

About 5-methyl-2-(sulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-methyl-2-(sulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 3085841) has the molecular formula C7H8N4OS and a molecular weight of 196.23 g/mol. Its IUPAC name is 5-methyl-2-(sulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-2-(sulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID3085841
Molecular FormulaC7H8N4OS
Molecular Weight196.23 g/mol
Exact Mass196.04
IUPAC Name5-methyl-2-(sulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(CS)nc2n1
InChIInChI=1S/C7H8N4OS/c1-4-2-6(12)11-7(8-4)9-5(3-13)10-11/h2,13H,3H2,1H3,(H,8,9,10)
InChIKeyDZBAOTXCAMRFHP-UHFFFAOYSA-N
XLogP0.16
TPSA63.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-methyl-2-(sulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(sulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-2-(sulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 3085841) is 5-methyl-2-(sulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-2-(sulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-2-(sulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(CS)nc2n1.
What is the InChIKey of 5-methyl-2-(sulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is DZBAOTXCAMRFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4OS/c1-4-2-6(12)11-7(8-4)9-5(3-13)10-11/h2,13H,3H2,1H3,(H,8,9,10).
What are the key properties of 5-methyl-2-(sulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-methyl-2-(sulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 196.23 g/mol, XLogP of 0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(sulfanylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 3085841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).