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

C17H23N5O2 — CID 136733664

IUPAC3-[(2E)-2-[(3-hexoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCCCCCCOc1cccc(/C=N/Nc2nnc(C)c(=O)[nH]2)c1
InChIInChI=1S/C17H23N5O2/c1-3-4-5-6-10-24-15-9-7-8-14(11-15)12-18-21-17-19-16(23)13(2)20-22-17/h7-9,11-12H,3-6,10H2,1-2H3,(H2,19,21,22,23)/b18-12+
InChIKeyDYFIBLODONGINA-LDADJPATSA-N
MW329.40 g/mol
LogP2.88
Rot. Bonds9

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

3-[(2E)-2-[(3-hexoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 136733664) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[(2E)-2-[(3-hexoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(3-hexoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID136733664
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name3-[(2E)-2-[(3-hexoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCCCCCCOc1cccc(/C=N/Nc2nnc(C)c(=O)[nH]2)c1
InChIInChI=1S/C17H23N5O2/c1-3-4-5-6-10-24-15-9-7-8-14(11-15)12-18-21-17-19-16(23)13(2)20-22-17/h7-9,11-12H,3-6,10H2,1-2H3,(H2,19,21,22,23)/b18-12+
InChIKeyDYFIBLODONGINA-LDADJPATSA-N
XLogP2.88
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2E)-2-[(3-pentoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733659
2-[(2Z)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787903
3-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136732879
3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136733501
3-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135590866
2-[(2E)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136733657
3-[(2Z)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135720018
3-N,5-N-bis[(3-butoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine
CID 71967010
3-N,5-N-bis[(E)-(3-butoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine
CID 18593774
6-methyl-3-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135454374
ethyl 5-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]pentanoate
CID 168572676
3-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135399287

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(3-hexoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(3-hexoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 136733664) is 3-[(2E)-2-[(3-hexoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(3-hexoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(3-hexoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is CCCCCCOc1cccc(/C=N/Nc2nnc(C)c(=O)[nH]2)c1.
What is the InChIKey of 3-[(2E)-2-[(3-hexoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is DYFIBLODONGINA-LDADJPATSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-3-4-5-6-10-24-15-9-7-8-14(11-15)12-18-21-17-19-16(23)13(2)20-22-17/h7-9,11-12H,3-6,10H2,1-2H3,(H2,19,21,22,23)/b18-12+.
What are the key properties of 3-[(2E)-2-[(3-hexoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(3-hexoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 329.40 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(3-hexoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136733664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).