N-[[6-[(3-ethyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine

C26H26N6O — CID 11166524

IUPACN-[[6-[(3-ethyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine
SMILESCCc1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12
InChIInChI=1S/C26H26N6O/c1-2-24-29-30-25-22-13-6-7-14-23(22)26(31-32(24)25)33-18-21-12-8-11-20(28-21)17-27-16-15-19-9-4-3-5-10-19/h3-14,27H,2,15-18H2,1H3
InChIKeyDDMYNHBVPCPEHU-UHFFFAOYSA-N
MW438.54 g/mol
LogP4.15
Rot. Bonds9

About N-[[6-[(3-ethyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine

N-[[6-[(3-ethyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine (PubChem CID 11166524) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is N-[[6-[(3-ethyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[[6-[(3-ethyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine
PubChem CID11166524
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC NameN-[[6-[(3-ethyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine
SMILESCCc1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12
InChIInChI=1S/C26H26N6O/c1-2-24-29-30-25-22-13-6-7-14-23(22)26(31-32(24)25)33-18-21-12-8-11-20(28-21)17-27-16-15-19-9-4-3-5-10-19/h3-14,27H,2,15-18H2,1H3
InChIKeyDDMYNHBVPCPEHU-UHFFFAOYSA-N
XLogP4.15
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[[6-[(3-ethyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine?
The IUPAC name of N-[[6-[(3-ethyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine (CID 11166524) is N-[[6-[(3-ethyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine.
What is the SMILES notation for N-[[6-[(3-ethyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine?
The canonical SMILES for N-[[6-[(3-ethyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine is CCc1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12.
What is the InChIKey of N-[[6-[(3-ethyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine?
The InChIKey is DDMYNHBVPCPEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c1-2-24-29-30-25-22-13-6-7-14-23(22)26(31-32(24)25)33-18-21-12-8-11-20(28-21)17-27-16-15-19-9-4-3-5-10-19/h3-14,27H,2,15-18H2,1H3.
What are the key properties of N-[[6-[(3-ethyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine?
N-[[6-[(3-ethyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine has a molecular weight of 438.54 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[(3-ethyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine is sourced from PubChem (CID 11166524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).