4-(2-methoxyphenyl)triazine;2-octan-3-yloxyphenol

C24H31N3O3 — CID 66601020

IUPAC4-(2-methoxyphenyl)triazine;2-octan-3-yloxyphenol
SMILESCCCCCC(CC)Oc1ccccc1O.COc1ccccc1-c1ccnnn1
InChIInChI=1S/C14H22O2.C10H9N3O/c1-3-5-6-9-12(4-2)16-14-11-8-7-10-13(14)15;1-14-10-5-3-2-4-8(10)9-6-7-11-13-12-9/h7-8,10-12,15H,3-6,9H2,1-2H3;2-7H,1H3
InChIKeyMMIYRBMULXATNO-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.68
Rot. Bonds9

About 4-(2-methoxyphenyl)triazine;2-octan-3-yloxyphenol

4-(2-methoxyphenyl)triazine;2-octan-3-yloxyphenol (PubChem CID 66601020) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)triazine;2-octan-3-yloxyphenol.

Molecular Properties

Compound Name4-(2-methoxyphenyl)triazine;2-octan-3-yloxyphenol
PubChem CID66601020
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name4-(2-methoxyphenyl)triazine;2-octan-3-yloxyphenol
SMILESCCCCCC(CC)Oc1ccccc1O.COc1ccccc1-c1ccnnn1
InChIInChI=1S/C14H22O2.C10H9N3O/c1-3-5-6-9-12(4-2)16-14-11-8-7-10-13(14)15;1-14-10-5-3-2-4-8(10)9-6-7-11-13-12-9/h7-8,10-12,15H,3-6,9H2,1-2H3;2-7H,1H3
InChIKeyMMIYRBMULXATNO-UHFFFAOYSA-N
XLogP5.68
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)triazine;2-octan-3-yloxyphenol?
The IUPAC name of 4-(2-methoxyphenyl)triazine;2-octan-3-yloxyphenol (CID 66601020) is 4-(2-methoxyphenyl)triazine;2-octan-3-yloxyphenol.
What is the SMILES notation for 4-(2-methoxyphenyl)triazine;2-octan-3-yloxyphenol?
The canonical SMILES for 4-(2-methoxyphenyl)triazine;2-octan-3-yloxyphenol is CCCCCC(CC)Oc1ccccc1O.COc1ccccc1-c1ccnnn1.
What is the InChIKey of 4-(2-methoxyphenyl)triazine;2-octan-3-yloxyphenol?
The InChIKey is MMIYRBMULXATNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2.C10H9N3O/c1-3-5-6-9-12(4-2)16-14-11-8-7-10-13(14)15;1-14-10-5-3-2-4-8(10)9-6-7-11-13-12-9/h7-8,10-12,15H,3-6,9H2,1-2H3;2-7H,1H3.
What are the key properties of 4-(2-methoxyphenyl)triazine;2-octan-3-yloxyphenol?
4-(2-methoxyphenyl)triazine;2-octan-3-yloxyphenol has a molecular weight of 409.53 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)triazine;2-octan-3-yloxyphenol is sourced from PubChem (CID 66601020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).