3-[(2Z)-2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

C13H15N7O3 — CID 135785033

IUPAC3-[(2Z)-2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C\c2ccc(N(C)C)c([N+](=O)[O-])c2)[nH]c1=O
InChIInChI=1S/C13H15N7O3/c1-8-12(21)15-13(18-16-8)17-14-7-9-4-5-10(19(2)3)11(6-9)20(22)23/h4-7H,1-3H3,(H2,15,17,18,21)/b14-7-
InChIKeyLGXMUEOAOKBAKH-AUWJEWJLSA-N
MW317.31 g/mol
LogP0.89
Rot. Bonds5

About 3-[(2Z)-2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

3-[(2Z)-2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135785033) has the molecular formula C13H15N7O3 and a molecular weight of 317.31 g/mol. Its IUPAC name is 3-[(2Z)-2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2Z)-2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135785033
Molecular FormulaC13H15N7O3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name3-[(2Z)-2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C\c2ccc(N(C)C)c([N+](=O)[O-])c2)[nH]c1=O
InChIInChI=1S/C13H15N7O3/c1-8-12(21)15-13(18-16-8)17-14-7-9-4-5-10(19(2)3)11(6-9)20(22)23/h4-7H,1-3H3,(H2,15,17,18,21)/b14-7-
InChIKeyLGXMUEOAOKBAKH-AUWJEWJLSA-N
XLogP0.89
TPSA129.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

6-methyl-3-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135454374
N,N-dimethyl-4-[(Z)-[(4-methylphenyl)hydrazinylidene]methyl]-2-nitroaniline
CID 9059583
6-methyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135949852
6-methyl-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135435472
3-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135590866
6-methyl-3-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135598845
3-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135399287
6-methyl-3-[2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135402301
3-[(2Z)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136859970
2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787874
6-methyl-3-[(2Z)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135847861
3-[(2Z)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135720018

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2Z)-2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135785033) is 3-[(2Z)-2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2Z)-2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2Z)-2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(N/N=C\c2ccc(N(C)C)c([N+](=O)[O-])c2)[nH]c1=O.
What is the InChIKey of 3-[(2Z)-2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is LGXMUEOAOKBAKH-AUWJEWJLSA-N. The full InChI is InChI=1S/C13H15N7O3/c1-8-12(21)15-13(18-16-8)17-14-7-9-4-5-10(19(2)3)11(6-9)20(22)23/h4-7H,1-3H3,(H2,15,17,18,21)/b14-7-.
What are the key properties of 3-[(2Z)-2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2Z)-2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 317.31 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135785033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).