3-[(2E)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

C17H14ClN5O2 — CID 136733697

IUPAC3-[(2E)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(N/N=C/c2cccc(OCc3cccc(Cl)c3)c2)[nH]1
InChIInChI=1S/C17H14ClN5O2/c18-14-5-1-4-13(7-14)11-25-15-6-2-3-12(8-15)9-19-22-17-21-16(24)10-20-23-17/h1-10H,11H2,(H2,21,22,23,24)/b19-9+
InChIKeyZYTHRPISVRAPIU-DJKKODMXSA-N
MW355.79 g/mol
LogP2.84
Rot. Bonds6

About 3-[(2E)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

3-[(2E)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 136733697) has the molecular formula C17H14ClN5O2 and a molecular weight of 355.79 g/mol. Its IUPAC name is 3-[(2E)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID136733697
Molecular FormulaC17H14ClN5O2
Molecular Weight355.79 g/mol
Exact Mass355.08
IUPAC Name3-[(2E)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(N/N=C/c2cccc(OCc3cccc(Cl)c3)c2)[nH]1
InChIInChI=1S/C17H14ClN5O2/c18-14-5-1-4-13(7-14)11-25-15-6-2-3-12(8-15)9-19-22-17-21-16(24)10-20-23-17/h1-10H,11H2,(H2,21,22,23,24)/b19-9+
InChIKeyZYTHRPISVRAPIU-DJKKODMXSA-N
XLogP2.84
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733677
2-[(2E)-2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135704630
N-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 22685923
3-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135450335
3-[(2E)-2-[(3,5-dibromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788957
1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4164336
3-[(2E)-2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788960
3-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135454364
N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 8930307
N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine
CID 110511861
3-chloro-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 5211161
3-[(2E)-2-[(3-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733570

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 136733697) is 3-[(2E)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is O=c1cnnc(N/N=C/c2cccc(OCc3cccc(Cl)c3)c2)[nH]1.
What is the InChIKey of 3-[(2E)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is ZYTHRPISVRAPIU-DJKKODMXSA-N. The full InChI is InChI=1S/C17H14ClN5O2/c18-14-5-1-4-13(7-14)11-25-15-6-2-3-12(8-15)9-19-22-17-21-16(24)10-20-23-17/h1-10H,11H2,(H2,21,22,23,24)/b19-9+.
What are the key properties of 3-[(2E)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 355.79 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136733697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).