(5Z)-5-[(E)-(2-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-6-methylidene-1,2,4-triazin-3-one

C16H19N5O3 — CID 137275682

IUPAC(5Z)-5-[(E)-(2-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-6-methylidene-1,2,4-triazin-3-one
SMILESC=C1N=NC(=O)N/C1=N\N=C\c1cccc(OC)c1OCCCC
InChIInChI=1S/C16H19N5O3/c1-4-5-9-24-14-12(7-6-8-13(14)23-3)10-17-20-15-11(2)19-21-16(22)18-15/h6-8,10H,2,4-5,9H2,1,3H3,(H,18,20,22)/b17-10+
InChIKeyHJUYDLWZBFQJBJ-LICLKQGHSA-N
MW329.36 g/mol
LogP3.30
Rot. Bonds7

About (5Z)-5-[(E)-(2-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-6-methylidene-1,2,4-triazin-3-one

(5Z)-5-[(E)-(2-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-6-methylidene-1,2,4-triazin-3-one (PubChem CID 137275682) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is (5Z)-5-[(E)-(2-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-6-methylidene-1,2,4-triazin-3-one.

Molecular Properties

Compound Name(5Z)-5-[(E)-(2-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-6-methylidene-1,2,4-triazin-3-one
PubChem CID137275682
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name(5Z)-5-[(E)-(2-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-6-methylidene-1,2,4-triazin-3-one
SMILESC=C1N=NC(=O)N/C1=N\N=C\c1cccc(OC)c1OCCCC
InChIInChI=1S/C16H19N5O3/c1-4-5-9-24-14-12(7-6-8-13(14)23-3)10-17-20-15-11(2)19-21-16(22)18-15/h6-8,10H,2,4-5,9H2,1,3H3,(H,18,20,22)/b17-10+
InChIKeyHJUYDLWZBFQJBJ-LICLKQGHSA-N
XLogP3.30
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
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

(5Z)-5-[(E)-(3-methoxy-2-pentoxyphenyl)methylidenehydrazinylidene]-6-methylidene-1,2,4-triazin-3-one
CID 137262582
(5E)-5-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylidenehydrazinylidene]-6-methylidene-1,2,4-triazin-3-one
CID 137275675
2-[(2-butoxy-3-methoxyphenyl)methylideneamino]guanidine
CID 168592546
2-[(2-hexoxy-3-methoxyphenyl)methylideneamino]guanidine
CID 168590982
2-[2-[(3-methoxy-2-pentoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620142
ethyl 4-[2-methoxy-6-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]butanoate
CID 168575623
2-butoxy-1-methoxy-3-prop-2-enylbenzene
CID 24770490
N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3495029
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
methyl (2E)-2-[(2Z)-2-[(2-ethoxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924823
4-fluoro-N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]aniline
CID 110506232
6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136789185

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(E)-(2-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-6-methylidene-1,2,4-triazin-3-one?
The IUPAC name of (5Z)-5-[(E)-(2-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-6-methylidene-1,2,4-triazin-3-one (CID 137275682) is (5Z)-5-[(E)-(2-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-6-methylidene-1,2,4-triazin-3-one.
What is the SMILES notation for (5Z)-5-[(E)-(2-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-6-methylidene-1,2,4-triazin-3-one?
The canonical SMILES for (5Z)-5-[(E)-(2-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-6-methylidene-1,2,4-triazin-3-one is C=C1N=NC(=O)N/C1=N\N=C\c1cccc(OC)c1OCCCC.
What is the InChIKey of (5Z)-5-[(E)-(2-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-6-methylidene-1,2,4-triazin-3-one?
The InChIKey is HJUYDLWZBFQJBJ-LICLKQGHSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-4-5-9-24-14-12(7-6-8-13(14)23-3)10-17-20-15-11(2)19-21-16(22)18-15/h6-8,10H,2,4-5,9H2,1,3H3,(H,18,20,22)/b17-10+.
What are the key properties of (5Z)-5-[(E)-(2-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-6-methylidene-1,2,4-triazin-3-one?
(5Z)-5-[(E)-(2-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-6-methylidene-1,2,4-triazin-3-one has a molecular weight of 329.36 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(E)-(2-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-6-methylidene-1,2,4-triazin-3-one is sourced from PubChem (CID 137275682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).