3-[6-(1,2,4-triazin-3-yl)-4-undec-10-enoxy-2-pyridinyl]-1,2,4-triazine

C22H27N7O — CID 122204823

IUPAC3-[6-(1,2,4-triazin-3-yl)-4-undec-10-enoxy-2-pyridinyl]-1,2,4-triazine
SMILESC=CCCCCCCCCCOc1cc(-c2nccnn2)nc(-c2nccnn2)c1
InChIInChI=1S/C22H27N7O/c1-2-3-4-5-6-7-8-9-10-15-30-18-16-19(21-23-11-13-25-28-21)27-20(17-18)22-24-12-14-26-29-22/h2,11-14,16-17H,1,3-10,15H2
InChIKeyLQXSLMZTFBMXOG-UHFFFAOYSA-N
MW405.51 g/mol
LogP4.47
Rot. Bonds13

About 3-[6-(1,2,4-triazin-3-yl)-4-undec-10-enoxy-2-pyridinyl]-1,2,4-triazine

3-[6-(1,2,4-triazin-3-yl)-4-undec-10-enoxy-2-pyridinyl]-1,2,4-triazine (PubChem CID 122204823) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 3-[6-(1,2,4-triazin-3-yl)-4-undec-10-enoxy-2-pyridinyl]-1,2,4-triazine.

Molecular Properties

Compound Name3-[6-(1,2,4-triazin-3-yl)-4-undec-10-enoxy-2-pyridinyl]-1,2,4-triazine
PubChem CID122204823
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name3-[6-(1,2,4-triazin-3-yl)-4-undec-10-enoxy-2-pyridinyl]-1,2,4-triazine
SMILESC=CCCCCCCCCCOc1cc(-c2nccnn2)nc(-c2nccnn2)c1
InChIInChI=1S/C22H27N7O/c1-2-3-4-5-6-7-8-9-10-15-30-18-16-19(21-23-11-13-25-28-21)27-20(17-18)22-24-12-14-26-29-22/h2,11-14,16-17H,1,3-10,15H2
InChIKeyLQXSLMZTFBMXOG-UHFFFAOYSA-N
XLogP4.47
TPSA99.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,2,4-triazin-3-yl)-4-undec-10-enoxy-2-pyridinyl]-1,2,4-triazine?
The IUPAC name of 3-[6-(1,2,4-triazin-3-yl)-4-undec-10-enoxy-2-pyridinyl]-1,2,4-triazine (CID 122204823) is 3-[6-(1,2,4-triazin-3-yl)-4-undec-10-enoxy-2-pyridinyl]-1,2,4-triazine.
What is the SMILES notation for 3-[6-(1,2,4-triazin-3-yl)-4-undec-10-enoxy-2-pyridinyl]-1,2,4-triazine?
The canonical SMILES for 3-[6-(1,2,4-triazin-3-yl)-4-undec-10-enoxy-2-pyridinyl]-1,2,4-triazine is C=CCCCCCCCCCOc1cc(-c2nccnn2)nc(-c2nccnn2)c1.
What is the InChIKey of 3-[6-(1,2,4-triazin-3-yl)-4-undec-10-enoxy-2-pyridinyl]-1,2,4-triazine?
The InChIKey is LQXSLMZTFBMXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-2-3-4-5-6-7-8-9-10-15-30-18-16-19(21-23-11-13-25-28-21)27-20(17-18)22-24-12-14-26-29-22/h2,11-14,16-17H,1,3-10,15H2.
What are the key properties of 3-[6-(1,2,4-triazin-3-yl)-4-undec-10-enoxy-2-pyridinyl]-1,2,4-triazine?
3-[6-(1,2,4-triazin-3-yl)-4-undec-10-enoxy-2-pyridinyl]-1,2,4-triazine has a molecular weight of 405.51 g/mol, XLogP of 4.47, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,2,4-triazin-3-yl)-4-undec-10-enoxy-2-pyridinyl]-1,2,4-triazine is sourced from PubChem (CID 122204823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).