3-[(2Z)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

C13H18ClN7O — CID 135784924

IUPAC3-[(2Z)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nn(CC(C)C)c(Cl)c1/C=N\Nc1nnc(C)c(=O)[nH]1
InChIInChI=1S/C13H18ClN7O/c1-7(2)6-21-11(14)10(8(3)20-21)5-15-18-13-16-12(22)9(4)17-19-13/h5,7H,6H2,1-4H3,(H2,16,18,19,22)/b15-5-
InChIKeyUEDCGGQNGDXVEC-WCSRMQSCSA-N
MW323.79 g/mol
LogP1.73
Rot. Bonds5

About 3-[(2Z)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

3-[(2Z)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135784924) has the molecular formula C13H18ClN7O and a molecular weight of 323.79 g/mol. Its IUPAC name is 3-[(2Z)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2Z)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135784924
Molecular FormulaC13H18ClN7O
Molecular Weight323.79 g/mol
Exact Mass323.13
IUPAC Name3-[(2Z)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nn(CC(C)C)c(Cl)c1/C=N\Nc1nnc(C)c(=O)[nH]1
InChIInChI=1S/C13H18ClN7O/c1-7(2)6-21-11(14)10(8(3)20-21)5-15-18-13-16-12(22)9(4)17-19-13/h5,7H,6H2,1-4H3,(H2,16,18,19,22)/b15-5-
InChIKeyUEDCGGQNGDXVEC-WCSRMQSCSA-N
XLogP1.73
TPSA100.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.79
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135454378
N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-4-methylaniline
CID 9059416
3-[(2Z)-2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135847806
3-[2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135447264
1-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]imidazolidine-2,4-dione
CID 85039912
6-methyl-3-[(2E)-2-[(2,4,6-trimethylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135982649
6-methyl-3-[2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135402301
N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 9015701
6-methyl-3-[2-(thiophen-2-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135539351
N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9462905
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
2-(benzenesulfonamido)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]acetamide
CID 9237733

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2Z)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135784924) is 3-[(2Z)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2Z)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2Z)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is Cc1nn(CC(C)C)c(Cl)c1/C=N\Nc1nnc(C)c(=O)[nH]1.
What is the InChIKey of 3-[(2Z)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is UEDCGGQNGDXVEC-WCSRMQSCSA-N. The full InChI is InChI=1S/C13H18ClN7O/c1-7(2)6-21-11(14)10(8(3)20-21)5-15-18-13-16-12(22)9(4)17-19-13/h5,7H,6H2,1-4H3,(H2,16,18,19,22)/b15-5-.
What are the key properties of 3-[(2Z)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2Z)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 323.79 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135784924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).