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

C11H9N5O3S — CID 6870256

IUPAC6-methyl-4-[(E)-(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C/c2cccc([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)/b12-6+
InChIKeyDIAVYQVEXCPHAD-WUXMJOGZSA-N
MW291.29 g/mol
LogP1.40
Rot. Bonds3

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

6-methyl-4-[(E)-(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 6870256) has the molecular formula C11H9N5O3S and a molecular weight of 291.29 g/mol. Its IUPAC name is 6-methyl-4-[(E)-(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-4-[(E)-(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID6870256
Molecular FormulaC11H9N5O3S
Molecular Weight291.29 g/mol
Exact Mass291.04
IUPAC Name6-methyl-4-[(E)-(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C/c2cccc([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)/b12-6+
InChIKeyDIAVYQVEXCPHAD-WUXMJOGZSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Nitrobenzaldehyde thiosemicarbazone
CID 6864755
N'-(3-Nitrobenzylidene)acetohydrazide
CID 9554998
(2E)-2-(3-nitrobenzylidene)-N-(prop-2-en-1-yl)hydrazinecarbothioamide
CID 5344194
1-ethyl-3-[(E)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 9675893
1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea
CID 90670647
(2E)-N-methyl-2-(3-nitrobenzylidene)hydrazinecarbothioamide
CID 7728945
3-Nitrobenzaldehyde semicarbazone
CID 219826
3-cyclohexyl-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859100
1-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea
CID 168279080
1-ethyl-3-[(E)-(3-nitrophenyl)methyleneamino]thiourea
CID 7728668
3-Nitrobenzaldehyde, semicarbazone
CID 5365445
Hydrazinecarboxamide, 2-[(3-nitrophenyl)methylene]-
CID 5354154

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(E)-(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-4-[(E)-(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 6870256) is 6-methyl-4-[(E)-(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-4-[(E)-(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-4-[(E)-(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1n[nH]c(=S)n(/N=C/c2cccc([N+](=O)[O-])c2)c1=O.
What is the InChIKey of 6-methyl-4-[(E)-(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is DIAVYQVEXCPHAD-WUXMJOGZSA-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)/b12-6+.
What are the key properties of 6-methyl-4-[(E)-(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-methyl-4-[(E)-(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-[(E)-(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 6870256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).