methyl 8-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)octanoate

C24H27N3O3 — CID 15125646

IUPACmethyl 8-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)octanoate
SMILESCOC(=O)CCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O
InChIInChI=1S/C24H27N3O3/c1-30-21(28)17-11-3-2-4-12-18-27-24(29)25-22(19-13-7-5-8-14-19)23(26-27)20-15-9-6-10-16-20/h5-10,13-16H,2-4,11-12,17-18H2,1H3
InChIKeyYWAQHFUBPXCMPI-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.49
Rot. Bonds10

About methyl 8-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)octanoate

methyl 8-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)octanoate (PubChem CID 15125646) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl 8-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)octanoate.

Molecular Properties

Compound Namemethyl 8-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)octanoate
PubChem CID15125646
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Namemethyl 8-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)octanoate
SMILESCOC(=O)CCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O
InChIInChI=1S/C24H27N3O3/c1-30-21(28)17-11-3-2-4-12-18-27-24(29)25-22(19-13-7-5-8-14-19)23(26-27)20-15-9-6-10-16-20/h5-10,13-16H,2-4,11-12,17-18H2,1H3
InChIKeyYWAQHFUBPXCMPI-UHFFFAOYSA-N
XLogP4.49
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.49
H-Bond Donors ≤ 50
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 methyl 8-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)octanoate?
The IUPAC name of methyl 8-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)octanoate (CID 15125646) is methyl 8-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)octanoate.
What is the SMILES notation for methyl 8-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)octanoate?
The canonical SMILES for methyl 8-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)octanoate is COC(=O)CCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O.
What is the InChIKey of methyl 8-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)octanoate?
The InChIKey is YWAQHFUBPXCMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-30-21(28)17-11-3-2-4-12-18-27-24(29)25-22(19-13-7-5-8-14-19)23(26-27)20-15-9-6-10-16-20/h5-10,13-16H,2-4,11-12,17-18H2,1H3.
What are the key properties of methyl 8-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)octanoate?
methyl 8-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)octanoate has a molecular weight of 405.50 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)octanoate is sourced from PubChem (CID 15125646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).