butyl 4-[(6-methylidene-3-oxo-1,2,4-triazin-5-ylidene)amino]benzoate

C15H16N4O3 — CID 137268654

IUPACbutyl 4-[(6-methylidene-3-oxo-1,2,4-triazin-5-ylidene)amino]benzoate
SMILESC=C1N=NC(=O)N/C1=N\c1ccc(C(=O)OCCCC)cc1
InChIInChI=1S/C15H16N4O3/c1-3-4-9-22-14(20)11-5-7-12(8-6-11)16-13-10(2)18-19-15(21)17-13/h5-8H,2-4,9H2,1H3,(H,16,17,21)
InChIKeyHXKNIDMYNLTEKQ-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.36
Rot. Bonds5

About butyl 4-[(6-methylidene-3-oxo-1,2,4-triazin-5-ylidene)amino]benzoate

butyl 4-[(6-methylidene-3-oxo-1,2,4-triazin-5-ylidene)amino]benzoate (PubChem CID 137268654) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is butyl 4-[(6-methylidene-3-oxo-1,2,4-triazin-5-ylidene)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(6-methylidene-3-oxo-1,2,4-triazin-5-ylidene)amino]benzoate
PubChem CID137268654
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Namebutyl 4-[(6-methylidene-3-oxo-1,2,4-triazin-5-ylidene)amino]benzoate
SMILESC=C1N=NC(=O)N/C1=N\c1ccc(C(=O)OCCCC)cc1
InChIInChI=1S/C15H16N4O3/c1-3-4-9-22-14(20)11-5-7-12(8-6-11)16-13-10(2)18-19-15(21)17-13/h5-8H,2-4,9H2,1H3,(H,16,17,21)
InChIKeyHXKNIDMYNLTEKQ-UHFFFAOYSA-N
XLogP3.36
TPSA92.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
butyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate
CID 135559310
pentyl 4-isocyanatobenzoate
CID 169354455
pentyl 4-azidobenzoate
CID 141242648
triacontyl 4-methylbenzoate
CID 151561667
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(6-methylidene-3-oxo-1,2,4-triazin-5-ylidene)amino]benzoate?
The IUPAC name of butyl 4-[(6-methylidene-3-oxo-1,2,4-triazin-5-ylidene)amino]benzoate (CID 137268654) is butyl 4-[(6-methylidene-3-oxo-1,2,4-triazin-5-ylidene)amino]benzoate.
What is the SMILES notation for butyl 4-[(6-methylidene-3-oxo-1,2,4-triazin-5-ylidene)amino]benzoate?
The canonical SMILES for butyl 4-[(6-methylidene-3-oxo-1,2,4-triazin-5-ylidene)amino]benzoate is C=C1N=NC(=O)N/C1=N\c1ccc(C(=O)OCCCC)cc1.
What is the InChIKey of butyl 4-[(6-methylidene-3-oxo-1,2,4-triazin-5-ylidene)amino]benzoate?
The InChIKey is HXKNIDMYNLTEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-3-4-9-22-14(20)11-5-7-12(8-6-11)16-13-10(2)18-19-15(21)17-13/h5-8H,2-4,9H2,1H3,(H,16,17,21).
What are the key properties of butyl 4-[(6-methylidene-3-oxo-1,2,4-triazin-5-ylidene)amino]benzoate?
butyl 4-[(6-methylidene-3-oxo-1,2,4-triazin-5-ylidene)amino]benzoate has a molecular weight of 300.32 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(6-methylidene-3-oxo-1,2,4-triazin-5-ylidene)amino]benzoate is sourced from PubChem (CID 137268654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).