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

C12H11N5O5S — CID 135704620

IUPAC4-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/n2c(=S)[nH]nc(C)c2=O)c1O
InChIInChI=1S/C12H11N5O5S/c1-6-11(19)16(12(23)15-14-6)13-5-7-3-8(17(20)21)4-9(22-2)10(7)18/h3-5,18H,1-2H3,(H,15,23)/b13-5+
InChIKeyGRMSUBUJRBMRLW-WLRTZDKTSA-N
MW337.32 g/mol
LogP1.11
Rot. Bonds4

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

4-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 135704620) has the molecular formula C12H11N5O5S and a molecular weight of 337.32 g/mol. Its IUPAC name is 4-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID135704620
Molecular FormulaC12H11N5O5S
Molecular Weight337.32 g/mol
Exact Mass337.05
IUPAC Name4-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/n2c(=S)[nH]nc(C)c2=O)c1O
InChIInChI=1S/C12H11N5O5S/c1-6-11(19)16(12(23)15-14-6)13-5-7-3-8(17(20)21)4-9(22-2)10(7)18/h3-5,18H,1-2H3,(H,15,23)/b13-5+
InChIKeyGRMSUBUJRBMRLW-WLRTZDKTSA-N
XLogP1.11
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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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Related Compounds

2-cyano-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135439717
N-(2-cyanoethyl)-N'-{2-hydroxy-5-nitro-3-methoxybenzylidene}acetohydrazide
CID 135433329
4-[(4-hydroxy-3-methoxy-5-nitrobenzylidene)amino]-6-methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 135433345
N'-(2-hydroxy-3-methoxy-5-nitrobenzylidene)-2-(hydroxyamino)propanehydrazide
CID 156025441
3-[(4-fluorophenyl)methyl]-4-[(Z)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110521023
4-[(Z)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 110521439
4-(4-fluorophenyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide
CID 136781095
3-[(4-fluorophenyl)methyl]-4-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136874050
4-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 136874114
4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 1553586
N-(2-cyanoethyl)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 1757935
4-Hydroxy-3-methoxy-5-nitrobenzaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135412075

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 135704620) is 4-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is COc1cc([N+](=O)[O-])cc(/C=N/n2c(=S)[nH]nc(C)c2=O)c1O.
What is the InChIKey of 4-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is GRMSUBUJRBMRLW-WLRTZDKTSA-N. The full InChI is InChI=1S/C12H11N5O5S/c1-6-11(19)16(12(23)15-14-6)13-5-7-3-8(17(20)21)4-9(22-2)10(7)18/h3-5,18H,1-2H3,(H,15,23)/b13-5+.
What are the key properties of 4-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 337.32 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 135704620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).