3-[(3-amino-4-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

C11H11N5O4S — CID 107786714

IUPAC3-[(3-amino-4-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C11H11N5O4S/c1-15-11(13-9(17)10(18)14-15)21-5-6-2-3-8(16(19)20)7(12)4-6/h2-4H,5,12H2,1H3,(H,14,18)
InChIKeyLSKKQYKNGYXVNI-UHFFFAOYSA-N
MW309.31 g/mol
LogP0.25
Rot. Bonds4

About 3-[(3-amino-4-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[(3-amino-4-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786714) has the molecular formula C11H11N5O4S and a molecular weight of 309.31 g/mol. Its IUPAC name is 3-[(3-amino-4-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[(3-amino-4-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786714
Molecular FormulaC11H11N5O4S
Molecular Weight309.31 g/mol
Exact Mass309.05
IUPAC Name3-[(3-amino-4-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C11H11N5O4S/c1-15-11(13-9(17)10(18)14-15)21-5-6-2-3-8(16(19)20)7(12)4-6/h2-4H,5,12H2,1H3,(H,14,18)
InChIKeyLSKKQYKNGYXVNI-UHFFFAOYSA-N
XLogP0.25
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-aminophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001437
3-[(3-amino-2-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785865
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107786069
2-nitro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106925531
3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001487
3-[(6-amino-3-chloro-2-pyridinyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786693
3-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 62884570
5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline
CID 19107234
5-(3-methylbutan-2-ylsulfanylmethyl)-2-nitroaniline
CID 107756546
5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline
CID 58010335
3-(5-acetyl-3-nitrothiophen-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786108
5-(bromomethyl)-2-nitroaniline
CID 91281437

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-4-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[(3-amino-4-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107786714) is 3-[(3-amino-4-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[(3-amino-4-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[(3-amino-4-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SCc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 3-[(3-amino-4-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is LSKKQYKNGYXVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4S/c1-15-11(13-9(17)10(18)14-15)21-5-6-2-3-8(16(19)20)7(12)4-6/h2-4H,5,12H2,1H3,(H,14,18).
What are the key properties of 3-[(3-amino-4-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[(3-amino-4-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 309.31 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).