8-amino-3-methyl-2-phenoxypyrimido[1,6-b][1,2,4]triazine-6-thione

C13H11N5OS — CID 1491832

IUPAC8-amino-3-methyl-2-phenoxypyrimido[1,6-b][1,2,4]triazine-6-thione
SMILESCc1nn2c(=S)nc(N)cc2nc1Oc1ccccc1
InChIInChI=1S/C13H11N5OS/c1-8-12(19-9-5-3-2-4-6-9)16-11-7-10(14)15-13(20)18(11)17-8/h2-7H,1H3,(H2,14,15,20)
InChIKeyPSEYYIBIWGRIJY-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.54
Rot. Bonds2

About 8-amino-3-methyl-2-phenoxypyrimido[1,6-b][1,2,4]triazine-6-thione

8-amino-3-methyl-2-phenoxypyrimido[1,6-b][1,2,4]triazine-6-thione (PubChem CID 1491832) has the molecular formula C13H11N5OS and a molecular weight of 285.33 g/mol. Its IUPAC name is 8-amino-3-methyl-2-phenoxypyrimido[1,6-b][1,2,4]triazine-6-thione.

Molecular Properties

Compound Name8-amino-3-methyl-2-phenoxypyrimido[1,6-b][1,2,4]triazine-6-thione
PubChem CID1491832
Molecular FormulaC13H11N5OS
Molecular Weight285.33 g/mol
Exact Mass285.07
IUPAC Name8-amino-3-methyl-2-phenoxypyrimido[1,6-b][1,2,4]triazine-6-thione
SMILESCc1nn2c(=S)nc(N)cc2nc1Oc1ccccc1
InChIInChI=1S/C13H11N5OS/c1-8-12(19-9-5-3-2-4-6-9)16-11-7-10(14)15-13(20)18(11)17-8/h2-7H,1H3,(H2,14,15,20)
InChIKeyPSEYYIBIWGRIJY-UHFFFAOYSA-N
XLogP2.54
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-3-methyl-2-phenoxypyrimido[1,6-b][1,2,4]triazine-6-thione?
The IUPAC name of 8-amino-3-methyl-2-phenoxypyrimido[1,6-b][1,2,4]triazine-6-thione (CID 1491832) is 8-amino-3-methyl-2-phenoxypyrimido[1,6-b][1,2,4]triazine-6-thione.
What is the SMILES notation for 8-amino-3-methyl-2-phenoxypyrimido[1,6-b][1,2,4]triazine-6-thione?
The canonical SMILES for 8-amino-3-methyl-2-phenoxypyrimido[1,6-b][1,2,4]triazine-6-thione is Cc1nn2c(=S)nc(N)cc2nc1Oc1ccccc1.
What is the InChIKey of 8-amino-3-methyl-2-phenoxypyrimido[1,6-b][1,2,4]triazine-6-thione?
The InChIKey is PSEYYIBIWGRIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5OS/c1-8-12(19-9-5-3-2-4-6-9)16-11-7-10(14)15-13(20)18(11)17-8/h2-7H,1H3,(H2,14,15,20).
What are the key properties of 8-amino-3-methyl-2-phenoxypyrimido[1,6-b][1,2,4]triazine-6-thione?
8-amino-3-methyl-2-phenoxypyrimido[1,6-b][1,2,4]triazine-6-thione has a molecular weight of 285.33 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-3-methyl-2-phenoxypyrimido[1,6-b][1,2,4]triazine-6-thione is sourced from PubChem (CID 1491832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).