3-cyclododecylimino-6-methylidene-1,2,4-triazin-5-one

C16H26N4O — CID 178188763

IUPAC3-cyclododecylimino-6-methylidene-1,2,4-triazin-5-one
SMILESC=C1N=N/C(=N/C2CCCCCCCCCCC2)NC1=O
InChIInChI=1S/C16H26N4O/c1-13-15(21)18-16(20-19-13)17-14-11-9-7-5-3-2-4-6-8-10-12-14/h14H,1-12H2,(H,17,18,21)
InChIKeyLKZNACNVBVDXDJ-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.11
Rot. Bonds1

About 3-cyclododecylimino-6-methylidene-1,2,4-triazin-5-one

3-cyclododecylimino-6-methylidene-1,2,4-triazin-5-one (PubChem CID 178188763) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-cyclododecylimino-6-methylidene-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-cyclododecylimino-6-methylidene-1,2,4-triazin-5-one
PubChem CID178188763
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name3-cyclododecylimino-6-methylidene-1,2,4-triazin-5-one
SMILESC=C1N=N/C(=N/C2CCCCCCCCCCC2)NC1=O
InChIInChI=1S/C16H26N4O/c1-13-15(21)18-16(20-19-13)17-14-11-9-7-5-3-2-4-6-8-10-12-14/h14H,1-12H2,(H,17,18,21)
InChIKeyLKZNACNVBVDXDJ-UHFFFAOYSA-N
XLogP4.11
TPSA66.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-cyclohexylimino-6H-quinazolin-4-one
CID 136995848
2-cyclohexylimino-1,3-thiazolidin-4-one
CID 135416648
3-cyclopentylimino-6-[(4-methoxyphenyl)methyl]-6H-1,2,4-triazin-5-one
CID 167996720
2-cycloheptylimino-5-ethyl-1,3-thiazolidin-4-one
CID 135414360
3-cyclohexylimino-1H-indol-2-one
CID 135536870
2-cyclohexyliminocyclohexan-1-one
CID 154158221
(4R)-1-cyclohexyl-6-cyclohexylimino-4-ethyl-1,3-diazinan-2-one
CID 134920312
N-cyclohexylcyclododecanimine
CID 12713305
5-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one;ethane
CID 143468064
6-methylidene-5-(2,2,6,6-tetramethylpiperidin-4-yl)imino-1,2,4-triazin-3-one
CID 138059223
(5S)-2-cycloheptylimino-5-(cyclohexylmethyl)-1,3-thiazolidin-4-one
CID 135481730
6-[(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyridine-2-carbonitrile
CID 136555998

Frequently Asked Questions

What is the IUPAC name of 3-cyclododecylimino-6-methylidene-1,2,4-triazin-5-one?
The IUPAC name of 3-cyclododecylimino-6-methylidene-1,2,4-triazin-5-one (CID 178188763) is 3-cyclododecylimino-6-methylidene-1,2,4-triazin-5-one.
What is the SMILES notation for 3-cyclododecylimino-6-methylidene-1,2,4-triazin-5-one?
The canonical SMILES for 3-cyclododecylimino-6-methylidene-1,2,4-triazin-5-one is C=C1N=N/C(=N/C2CCCCCCCCCCC2)NC1=O.
What is the InChIKey of 3-cyclododecylimino-6-methylidene-1,2,4-triazin-5-one?
The InChIKey is LKZNACNVBVDXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-13-15(21)18-16(20-19-13)17-14-11-9-7-5-3-2-4-6-8-10-12-14/h14H,1-12H2,(H,17,18,21).
What are the key properties of 3-cyclododecylimino-6-methylidene-1,2,4-triazin-5-one?
3-cyclododecylimino-6-methylidene-1,2,4-triazin-5-one has a molecular weight of 290.41 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclododecylimino-6-methylidene-1,2,4-triazin-5-one is sourced from PubChem (CID 178188763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).