2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]isoindole-1,3-dione

C13H11N5O3S — CID 7995267

IUPAC2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESCc1nnc(SCN2C(=O)c3ccccc3C2=O)n(N)c1=O
InChIInChI=1S/C13H11N5O3S/c1-7-10(19)18(14)13(16-15-7)22-6-17-11(20)8-4-2-3-5-9(8)12(17)21/h2-5H,6,14H2,1H3
InChIKeyXEURNGSYSDIVRC-UHFFFAOYSA-N
MW317.33 g/mol
LogP0.01
Rot. Bonds3

About 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]isoindole-1,3-dione

2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]isoindole-1,3-dione (PubChem CID 7995267) has the molecular formula C13H11N5O3S and a molecular weight of 317.33 g/mol. Its IUPAC name is 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]isoindole-1,3-dione
PubChem CID7995267
Molecular FormulaC13H11N5O3S
Molecular Weight317.33 g/mol
Exact Mass317.06
IUPAC Name2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESCc1nnc(SCN2C(=O)c3ccccc3C2=O)n(N)c1=O
InChIInChI=1S/C13H11N5O3S/c1-7-10(19)18(14)13(16-15-7)22-6-17-11(20)8-4-2-3-5-9(8)12(17)21/h2-5H,6,14H2,1H3
InChIKeyXEURNGSYSDIVRC-UHFFFAOYSA-N
XLogP0.01
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]isoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

4-amino-6-methyl-3-phenacylsulfanyl-1,2,4-triazin-5-one
CID 15505703
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N,N-dibenzylacetamide
CID 9274349
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 3609796
2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 137144429
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione
CID 17446894
4-amino-6-methyl-3-(2-oxo-1,2-diphenylethyl)sulfanyl-1,2,4-triazin-5-one
CID 4240896
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 3381295
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione
CID 17450614
2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 3289330
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 39968448
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7196648
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7898068

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]isoindole-1,3-dione (CID 7995267) is 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]isoindole-1,3-dione is Cc1nnc(SCN2C(=O)c3ccccc3C2=O)n(N)c1=O.
What is the InChIKey of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is XEURNGSYSDIVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3S/c1-7-10(19)18(14)13(16-15-7)22-6-17-11(20)8-4-2-3-5-9(8)12(17)21/h2-5H,6,14H2,1H3.
What are the key properties of 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]isoindole-1,3-dione?
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 317.33 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 7995267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).