3-[(2Z)-2-[(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

C16H17N7O2 — CID 135784809

IUPAC3-[(2Z)-2-[(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C\c2c(C)c(=O)n(-c3ccccc3)n2C)[nH]c1=O
InChIInChI=1S/C16H17N7O2/c1-10-13(9-17-20-16-18-14(24)11(2)19-21-16)22(3)23(15(10)25)12-7-5-4-6-8-12/h4-9H,1-3H3,(H2,18,20,21,24)/b17-9-
InChIKeyORCXYYSUAHYEEG-MFOYZWKCSA-N
MW339.36 g/mol
LogP0.72
Rot. Bonds4

About 3-[(2Z)-2-[(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

3-[(2Z)-2-[(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135784809) has the molecular formula C16H17N7O2 and a molecular weight of 339.36 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2Z)-2-[(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135784809
Molecular FormulaC16H17N7O2
Molecular Weight339.36 g/mol
Exact Mass339.14
IUPAC Name3-[(2Z)-2-[(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C\c2c(C)c(=O)n(-c3ccccc3)n2C)[nH]c1=O
InChIInChI=1S/C16H17N7O2/c1-10-13(9-17-20-16-18-14(24)11(2)19-21-16)22(3)23(15(10)25)12-7-5-4-6-8-12/h4-9H,1-3H3,(H2,18,20,21,24)/b17-9-
InChIKeyORCXYYSUAHYEEG-MFOYZWKCSA-N
XLogP0.72
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-3-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135496913
1,4-dimethyl-5-[(Z)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one
CID 9466397
3-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135454378
6-methyl-3-[(2Z)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135847861
3-[2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135447264
N-[(Z)-(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylideneamino]benzamide
CID 9058739
6-methyl-3-[2-(thiophen-2-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135539351
3-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135537340
3-[(2Z)-2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135847806
3-[(2Z)-2-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135820843
3-[(2Z)-2-[(1-benzylpyrazol-4-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135820851
3-hydroxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 136639772

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2Z)-2-[(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135784809) is 3-[(2Z)-2-[(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2Z)-2-[(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2Z)-2-[(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(N/N=C\c2c(C)c(=O)n(-c3ccccc3)n2C)[nH]c1=O.
What is the InChIKey of 3-[(2Z)-2-[(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is ORCXYYSUAHYEEG-MFOYZWKCSA-N. The full InChI is InChI=1S/C16H17N7O2/c1-10-13(9-17-20-16-18-14(24)11(2)19-21-16)22(3)23(15(10)25)12-7-5-4-6-8-12/h4-9H,1-3H3,(H2,18,20,21,24)/b17-9-.
What are the key properties of 3-[(2Z)-2-[(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2Z)-2-[(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 339.36 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135784809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).