6-[(E)-methoxyiminomethyl]-4-[(E)-pyrimidin-5-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one

C10H11N7O2 — CID 136627849

IUPAC6-[(E)-methoxyiminomethyl]-4-[(E)-pyrimidin-5-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one
SMILESCO/N=C/C1=NNC(=O)N(/N=C/c2cncnc2)C1
InChIInChI=1S/C10H11N7O2/c1-19-14-5-9-6-17(10(18)16-15-9)13-4-8-2-11-7-12-3-8/h2-5,7H,6H2,1H3,(H,16,18)/b13-4+,14-5+
InChIKeyPPRPYRJIHWCORB-PCSLFHOQSA-N
MW261.25 g/mol
LogP-0.18
Rot. Bonds4

About 6-[(E)-methoxyiminomethyl]-4-[(E)-pyrimidin-5-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one

6-[(E)-methoxyiminomethyl]-4-[(E)-pyrimidin-5-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one (PubChem CID 136627849) has the molecular formula C10H11N7O2 and a molecular weight of 261.25 g/mol. Its IUPAC name is 6-[(E)-methoxyiminomethyl]-4-[(E)-pyrimidin-5-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one.

Molecular Properties

Compound Name6-[(E)-methoxyiminomethyl]-4-[(E)-pyrimidin-5-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one
PubChem CID136627849
Molecular FormulaC10H11N7O2
Molecular Weight261.25 g/mol
Exact Mass261.10
IUPAC Name6-[(E)-methoxyiminomethyl]-4-[(E)-pyrimidin-5-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one
SMILESCO/N=C/C1=NNC(=O)N(/N=C/c2cncnc2)C1
InChIInChI=1S/C10H11N7O2/c1-19-14-5-9-6-17(10(18)16-15-9)13-4-8-2-11-7-12-3-8/h2-5,7H,6H2,1H3,(H,16,18)/b13-4+,14-5+
InChIKeyPPRPYRJIHWCORB-PCSLFHOQSA-N
XLogP-0.18
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-methoxyiminomethyl]-4-[(E)-pyrimidin-5-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one?
The IUPAC name of 6-[(E)-methoxyiminomethyl]-4-[(E)-pyrimidin-5-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one (CID 136627849) is 6-[(E)-methoxyiminomethyl]-4-[(E)-pyrimidin-5-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one.
What is the SMILES notation for 6-[(E)-methoxyiminomethyl]-4-[(E)-pyrimidin-5-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one?
The canonical SMILES for 6-[(E)-methoxyiminomethyl]-4-[(E)-pyrimidin-5-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one is CO/N=C/C1=NNC(=O)N(/N=C/c2cncnc2)C1.
What is the InChIKey of 6-[(E)-methoxyiminomethyl]-4-[(E)-pyrimidin-5-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one?
The InChIKey is PPRPYRJIHWCORB-PCSLFHOQSA-N. The full InChI is InChI=1S/C10H11N7O2/c1-19-14-5-9-6-17(10(18)16-15-9)13-4-8-2-11-7-12-3-8/h2-5,7H,6H2,1H3,(H,16,18)/b13-4+,14-5+.
What are the key properties of 6-[(E)-methoxyiminomethyl]-4-[(E)-pyrimidin-5-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one?
6-[(E)-methoxyiminomethyl]-4-[(E)-pyrimidin-5-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one has a molecular weight of 261.25 g/mol, XLogP of -0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-methoxyiminomethyl]-4-[(E)-pyrimidin-5-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one is sourced from PubChem (CID 136627849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).