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

C14H12ClN7O — CID 135912590

IUPAC3-[(2Z)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N\Nc1nncc(=O)[nH]1
InChIInChI=1S/C14H12ClN7O/c1-9-11(7-16-19-14-18-12(23)8-17-20-14)13(15)22(21-9)10-5-3-2-4-6-10/h2-8H,1H3,(H2,18,19,20,23)/b16-7-
InChIKeyJHZCIYTUODDYEG-APSNUPSMSA-N
MW329.75 g/mol
LogP1.76
Rot. Bonds4

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

3-[(2Z)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135912590) has the molecular formula C14H12ClN7O and a molecular weight of 329.75 g/mol. Its IUPAC name is 3-[(2Z)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2Z)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135912590
Molecular FormulaC14H12ClN7O
Molecular Weight329.75 g/mol
Exact Mass329.08
IUPAC Name3-[(2Z)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N\Nc1nncc(=O)[nH]1
InChIInChI=1S/C14H12ClN7O/c1-9-11(7-16-19-14-18-12(23)8-17-20-14)13(15)22(21-9)10-5-3-2-4-6-10/h2-8H,1H3,(H2,18,19,20,23)/b16-7-
InChIKeyJHZCIYTUODDYEG-APSNUPSMSA-N
XLogP1.76
TPSA100.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 51.76
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-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-benzimidazol-2-amine
CID 4573901
2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid
CID 45327494
N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]aniline
CID 7301273
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]naphthalen-2-amine
CID 3669791
N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]phthalazin-1-amine
CID 7930139
2-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 1079704
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidenehydrazine
CID 699347
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]cyclopropanecarboxamide
CID 6907935
(NE)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine
CID 6483733
6-[2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-N,N-diethylpyridine-3-sulfonamide
CID 3299121
3-[(2Z)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135958941

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2Z)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135912590) is 3-[(2Z)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2Z)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2Z)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is Cc1nn(-c2ccccc2)c(Cl)c1/C=N\Nc1nncc(=O)[nH]1.
What is the InChIKey of 3-[(2Z)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is JHZCIYTUODDYEG-APSNUPSMSA-N. The full InChI is InChI=1S/C14H12ClN7O/c1-9-11(7-16-19-14-18-12(23)8-17-20-14)13(15)22(21-9)10-5-3-2-4-6-10/h2-8H,1H3,(H2,18,19,20,23)/b16-7-.
What are the key properties of 3-[(2Z)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
3-[(2Z)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 329.75 g/mol, XLogP of 1.76, 4 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-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135912590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).