6-methyl-3-(2-octan-2-ylidenehydrazinyl)-4H-1,2,4-triazin-5-one

C12H21N5O — CID 135519441

IUPAC6-methyl-3-(2-octan-2-ylidenehydrazinyl)-4H-1,2,4-triazin-5-one
SMILESCCCCCCC(C)=NNc1nnc(C)c(=O)[nH]1
InChIInChI=1S/C12H21N5O/c1-4-5-6-7-8-9(2)14-16-12-13-11(18)10(3)15-17-12/h4-8H2,1-3H3,(H2,13,16,17,18)
InChIKeyDVZKYKWXMDCTHO-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.23
Rot. Bonds7

About 6-methyl-3-(2-octan-2-ylidenehydrazinyl)-4H-1,2,4-triazin-5-one

6-methyl-3-(2-octan-2-ylidenehydrazinyl)-4H-1,2,4-triazin-5-one (PubChem CID 135519441) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 6-methyl-3-(2-octan-2-ylidenehydrazinyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-(2-octan-2-ylidenehydrazinyl)-4H-1,2,4-triazin-5-one
PubChem CID135519441
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name6-methyl-3-(2-octan-2-ylidenehydrazinyl)-4H-1,2,4-triazin-5-one
SMILESCCCCCCC(C)=NNc1nnc(C)c(=O)[nH]1
InChIInChI=1S/C12H21N5O/c1-4-5-6-7-8-9(2)14-16-12-13-11(18)10(3)15-17-12/h4-8H2,1-3H3,(H2,13,16,17,18)
InChIKeyDVZKYKWXMDCTHO-UHFFFAOYSA-N
XLogP2.23
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(2-octan-2-ylidenehydrazinyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-(2-octan-2-ylidenehydrazinyl)-4H-1,2,4-triazin-5-one (CID 135519441) is 6-methyl-3-(2-octan-2-ylidenehydrazinyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-(2-octan-2-ylidenehydrazinyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-(2-octan-2-ylidenehydrazinyl)-4H-1,2,4-triazin-5-one is CCCCCCC(C)=NNc1nnc(C)c(=O)[nH]1.
What is the InChIKey of 6-methyl-3-(2-octan-2-ylidenehydrazinyl)-4H-1,2,4-triazin-5-one?
The InChIKey is DVZKYKWXMDCTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-4-5-6-7-8-9(2)14-16-12-13-11(18)10(3)15-17-12/h4-8H2,1-3H3,(H2,13,16,17,18).
What are the key properties of 6-methyl-3-(2-octan-2-ylidenehydrazinyl)-4H-1,2,4-triazin-5-one?
6-methyl-3-(2-octan-2-ylidenehydrazinyl)-4H-1,2,4-triazin-5-one has a molecular weight of 251.33 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(2-octan-2-ylidenehydrazinyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135519441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).