[(5S)-7-hydroxy-5-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl] thiocyanate

C7H7N5OS — CID 136661186

IUPAC[(5S)-7-hydroxy-5-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl] thiocyanate
SMILESC[C@@H]1Nc2ncnn2C(O)=C1SC#N
InChIInChI=1S/C7H7N5OS/c1-4-5(14-2-8)6(13)12-7(11-4)9-3-10-12/h3-4,13H,1H3,(H,9,10,11)/t4-/m0/s1
InChIKeyMDCJTGHGEAFJKN-BYPYZUCNSA-N
MW209.23 g/mol
LogP0.99
Rot. Bonds1

About [(5S)-7-hydroxy-5-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl] thiocyanate

[(5S)-7-hydroxy-5-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl] thiocyanate (PubChem CID 136661186) has the molecular formula C7H7N5OS and a molecular weight of 209.23 g/mol. Its IUPAC name is [(5S)-7-hydroxy-5-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl] thiocyanate.

Molecular Properties

Compound Name[(5S)-7-hydroxy-5-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl] thiocyanate
PubChem CID136661186
Molecular FormulaC7H7N5OS
Molecular Weight209.23 g/mol
Exact Mass209.04
IUPAC Name[(5S)-7-hydroxy-5-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl] thiocyanate
SMILESC[C@@H]1Nc2ncnn2C(O)=C1SC#N
InChIInChI=1S/C7H7N5OS/c1-4-5(14-2-8)6(13)12-7(11-4)9-3-10-12/h3-4,13H,1H3,(H,9,10,11)/t4-/m0/s1
InChIKeyMDCJTGHGEAFJKN-BYPYZUCNSA-N
XLogP0.99
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

5-Methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 142898208
(7-Hydroxy-5-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl) thiocyanate
CID 4179827
[(5R)-7-hydroxy-5-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl] thiocyanate
CID 136661187

Frequently Asked Questions

What is the IUPAC name of [(5S)-7-hydroxy-5-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl] thiocyanate?
The IUPAC name of [(5S)-7-hydroxy-5-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl] thiocyanate (CID 136661186) is [(5S)-7-hydroxy-5-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl] thiocyanate.
What is the SMILES notation for [(5S)-7-hydroxy-5-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl] thiocyanate?
The canonical SMILES for [(5S)-7-hydroxy-5-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl] thiocyanate is C[C@@H]1Nc2ncnn2C(O)=C1SC#N.
What is the InChIKey of [(5S)-7-hydroxy-5-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl] thiocyanate?
The InChIKey is MDCJTGHGEAFJKN-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H7N5OS/c1-4-5(14-2-8)6(13)12-7(11-4)9-3-10-12/h3-4,13H,1H3,(H,9,10,11)/t4-/m0/s1.
What are the key properties of [(5S)-7-hydroxy-5-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl] thiocyanate?
[(5S)-7-hydroxy-5-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl] thiocyanate has a molecular weight of 209.23 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-7-hydroxy-5-methyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl] thiocyanate is sourced from PubChem (CID 136661186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).