6-methyl-4-[(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C11H9N5O3S — CID 687690

IUPAC6-methyl-4-[(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(N=Cc2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C11H9N5O3S/c1-7-10(17)15(11(20)14-13-7)12-6-8-3-2-4-9(5-8)16(18)19/h2-6H,1H3,(H,14,20)
InChIKeyDIAVYQVEXCPHAD-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.40
Rot. Bonds3

About 6-methyl-4-[(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-methyl-4-[(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 687690) has the molecular formula C11H9N5O3S and a molecular weight of 291.29 g/mol. Its IUPAC name is 6-methyl-4-[(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-4-[(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID687690
Molecular FormulaC11H9N5O3S
Molecular Weight291.29 g/mol
Exact Mass291.04
IUPAC Name6-methyl-4-[(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(N=Cc2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C11H9N5O3S/c1-7-10(17)15(11(20)14-13-7)12-6-8-3-2-4-9(5-8)16(18)19/h2-6H,1H3,(H,14,20)
InChIKeyDIAVYQVEXCPHAD-UHFFFAOYSA-N
XLogP1.40
TPSA106.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-4-[(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 687690) is 6-methyl-4-[(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-4-[(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-4-[(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1n[nH]c(=S)n(N=Cc2cccc([N+](=O)[O-])c2)c1=O.
What is the InChIKey of 6-methyl-4-[(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is DIAVYQVEXCPHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O3S/c1-7-10(17)15(11(20)14-13-7)12-6-8-3-2-4-9(5-8)16(18)19/h2-6H,1H3,(H,14,20).
What are the key properties of 6-methyl-4-[(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-methyl-4-[(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 291.29 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 687690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).