4-amino-6-(1-hydroxy-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one

C7H12N4O2S — CID 132585295

IUPAC4-amino-6-(1-hydroxy-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)(CO)c1n[nH]c(=S)n(N)c1=O
InChIInChI=1S/C7H12N4O2S/c1-7(2,3-12)4-5(13)11(8)6(14)10-9-4/h12H,3,8H2,1-2H3,(H,10,14)
InChIKeyMQCJJFGJFPETLN-UHFFFAOYSA-N
MW216.27 g/mol
LogP-0.72
Rot. Bonds2

About 4-amino-6-(1-hydroxy-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-amino-6-(1-hydroxy-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 132585295) has the molecular formula C7H12N4O2S and a molecular weight of 216.27 g/mol. Its IUPAC name is 4-amino-6-(1-hydroxy-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-(1-hydroxy-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID132585295
Molecular FormulaC7H12N4O2S
Molecular Weight216.27 g/mol
Exact Mass216.07
IUPAC Name4-amino-6-(1-hydroxy-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)(CO)c1n[nH]c(=S)n(N)c1=O
InChIInChI=1S/C7H12N4O2S/c1-7(2,3-12)4-5(13)11(8)6(14)10-9-4/h12H,3,8H2,1-2H3,(H,10,14)
InChIKeyMQCJJFGJFPETLN-UHFFFAOYSA-N
XLogP-0.72
TPSA96.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-6-(1-hydroxy-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-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 4-amino-6-(1-hydroxy-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-(1-hydroxy-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 132585295) is 4-amino-6-(1-hydroxy-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-(1-hydroxy-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-(1-hydroxy-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is CC(C)(CO)c1n[nH]c(=S)n(N)c1=O.
What is the InChIKey of 4-amino-6-(1-hydroxy-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is MQCJJFGJFPETLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S/c1-7(2,3-12)4-5(13)11(8)6(14)10-9-4/h12H,3,8H2,1-2H3,(H,10,14).
What are the key properties of 4-amino-6-(1-hydroxy-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-amino-6-(1-hydroxy-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 216.27 g/mol, XLogP of -0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(1-hydroxy-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 132585295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).