5-[(2E)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one

C21H22N6O5 — CID 110514431

IUPAC5-[(2E)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
SMILESCOc1cc(/C=N/Nc2nc(=O)[nH]nc2C)cc([N+](=O)[O-])c1OCc1cc(C)ccc1C
InChIInChI=1S/C21H22N6O5/c1-12-5-6-13(2)16(7-12)11-32-19-17(27(29)30)8-15(9-18(19)31-4)10-22-25-20-14(3)24-26-21(28)23-20/h5-10H,11H2,1-4H3,(H2,23,25,26,28)/b22-10+
InChIKeyJPHABTHTPCHULS-LSHDLFTRSA-N
MW438.44 g/mol
LogP3.03
Rot. Bonds8

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

5-[(2E)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one (PubChem CID 110514431) has the molecular formula C21H22N6O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is 5-[(2E)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-[(2E)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
PubChem CID110514431
Molecular FormulaC21H22N6O5
Molecular Weight438.44 g/mol
Exact Mass438.17
IUPAC Name5-[(2E)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
SMILESCOc1cc(/C=N/Nc2nc(=O)[nH]nc2C)cc([N+](=O)[O-])c1OCc1cc(C)ccc1C
InChIInChI=1S/C21H22N6O5/c1-12-5-6-13(2)16(7-12)11-32-19-17(27(29)30)8-15(9-18(19)31-4)10-22-25-20-14(3)24-26-21(28)23-20/h5-10H,11H2,1-4H3,(H2,23,25,26,28)/b22-10+
InChIKeyJPHABTHTPCHULS-LSHDLFTRSA-N
XLogP3.03
TPSA144.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

5-[(2E)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 110514444
4-methoxy-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline
CID 110508966
4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline
CID 110506111
5-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 135412161
N-[(Z)-[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine
CID 110511895
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110505013
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110505489
5-[(2E)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110510026
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 110514842
[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]urea
CID 110535239
N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
CID 110531698
3-chloro-N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110506514

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-[(2E)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one (CID 110514431) is 5-[(2E)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-[(2E)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-[(2E)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one is COc1cc(/C=N/Nc2nc(=O)[nH]nc2C)cc([N+](=O)[O-])c1OCc1cc(C)ccc1C.
What is the InChIKey of 5-[(2E)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The InChIKey is JPHABTHTPCHULS-LSHDLFTRSA-N. The full InChI is InChI=1S/C21H22N6O5/c1-12-5-6-13(2)16(7-12)11-32-19-17(27(29)30)8-15(9-18(19)31-4)10-22-25-20-14(3)24-26-21(28)23-20/h5-10H,11H2,1-4H3,(H2,23,25,26,28)/b22-10+.
What are the key properties of 5-[(2E)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
5-[(2E)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one has a molecular weight of 438.44 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 110514431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).