4-(4-methoxy-3-nitrophenyl)-6-methylsulfanyl-1,3,5-triazin-2-amine

C11H11N5O3S — CID 78909383

IUPAC4-(4-methoxy-3-nitrophenyl)-6-methylsulfanyl-1,3,5-triazin-2-amine
SMILESCOc1ccc(-c2nc(N)nc(SC)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O3S/c1-19-8-4-3-6(5-7(8)16(17)18)9-13-10(12)15-11(14-9)20-2/h3-5H,1-2H3,(H2,12,13,14,15)
InChIKeyWVLBYZDFOWLKJC-UHFFFAOYSA-N
MW293.31 g/mol
LogP1.76
Rot. Bonds4

About 4-(4-methoxy-3-nitrophenyl)-6-methylsulfanyl-1,3,5-triazin-2-amine

4-(4-methoxy-3-nitrophenyl)-6-methylsulfanyl-1,3,5-triazin-2-amine (PubChem CID 78909383) has the molecular formula C11H11N5O3S and a molecular weight of 293.31 g/mol. Its IUPAC name is 4-(4-methoxy-3-nitrophenyl)-6-methylsulfanyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(4-methoxy-3-nitrophenyl)-6-methylsulfanyl-1,3,5-triazin-2-amine
PubChem CID78909383
Molecular FormulaC11H11N5O3S
Molecular Weight293.31 g/mol
Exact Mass293.06
IUPAC Name4-(4-methoxy-3-nitrophenyl)-6-methylsulfanyl-1,3,5-triazin-2-amine
SMILESCOc1ccc(-c2nc(N)nc(SC)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O3S/c1-19-8-4-3-6(5-7(8)16(17)18)9-13-10(12)15-11(14-9)20-2/h3-5H,1-2H3,(H2,12,13,14,15)
InChIKeyWVLBYZDFOWLKJC-UHFFFAOYSA-N
XLogP1.76
TPSA117.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-methylsulfanyl-6-(2-nitrophenyl)-1,3,5-triazin-2-amine
CID 78909338
3-(4-methoxy-3-nitrophenyl)-5-methyl-1,2,4-oxadiazole
CID 616601
[3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82358630
4-bromo-5-(4-methoxy-3-nitrophenyl)-1,2-oxazol-3-amine
CID 79555784
4-(3-chloro-4-fluorophenyl)-6-methylsulfanyl-1,3,5-triazin-2-amine
CID 83083653
4-methoxy-6-(4-methoxy-3-nitrophenoxy)-1,3,5-triazin-2-amine
CID 103202380
(S)-(4-fluorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287149
(S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287823
(R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine
CID 97287274
3-(4-methoxy-3-nitrophenyl)-5-methyl-1H-pyrazole
CID 13170686
6-(4-bromo-2-nitrophenoxy)-2-methylsulfanylpyrimidin-4-amine
CID 80877132
4-chloro-6-(4-methoxy-3-nitrophenoxy)-1,3,5-triazin-2-amine
CID 103202386

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-nitrophenyl)-6-methylsulfanyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-(4-methoxy-3-nitrophenyl)-6-methylsulfanyl-1,3,5-triazin-2-amine (CID 78909383) is 4-(4-methoxy-3-nitrophenyl)-6-methylsulfanyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(4-methoxy-3-nitrophenyl)-6-methylsulfanyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(4-methoxy-3-nitrophenyl)-6-methylsulfanyl-1,3,5-triazin-2-amine is COc1ccc(-c2nc(N)nc(SC)n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methoxy-3-nitrophenyl)-6-methylsulfanyl-1,3,5-triazin-2-amine?
The InChIKey is WVLBYZDFOWLKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3S/c1-19-8-4-3-6(5-7(8)16(17)18)9-13-10(12)15-11(14-9)20-2/h3-5H,1-2H3,(H2,12,13,14,15).
What are the key properties of 4-(4-methoxy-3-nitrophenyl)-6-methylsulfanyl-1,3,5-triazin-2-amine?
4-(4-methoxy-3-nitrophenyl)-6-methylsulfanyl-1,3,5-triazin-2-amine has a molecular weight of 293.31 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-nitrophenyl)-6-methylsulfanyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 78909383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).