2-(5-amino-2-ethoxyphenyl)-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C23H33N5O2 — CID 135698301

IUPAC2-(5-amino-2-ethoxyphenyl)-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCCCCC(CC)c1nc(C)c2c(=O)[nH]c(-c3cc(N)ccc3OCC)nn12
InChIInChI=1S/C23H33N5O2/c1-5-8-9-10-11-16(6-2)22-25-15(4)20-23(29)26-21(27-28(20)22)18-14-17(24)12-13-19(18)30-7-3/h12-14,16H,5-11,24H2,1-4H3,(H,26,27,29)
InChIKeyLSTOYTWLNZTBPD-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.84
Rot. Bonds10

About 2-(5-amino-2-ethoxyphenyl)-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-(5-amino-2-ethoxyphenyl)-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135698301) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-(5-amino-2-ethoxyphenyl)-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(5-amino-2-ethoxyphenyl)-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135698301
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name2-(5-amino-2-ethoxyphenyl)-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCCCCC(CC)c1nc(C)c2c(=O)[nH]c(-c3cc(N)ccc3OCC)nn12
InChIInChI=1S/C23H33N5O2/c1-5-8-9-10-11-16(6-2)22-25-15(4)20-23(29)26-21(27-28(20)22)18-14-17(24)12-13-19(18)30-7-3/h12-14,16H,5-11,24H2,1-4H3,(H,26,27,29)
InChIKeyLSTOYTWLNZTBPD-UHFFFAOYSA-N
XLogP4.84
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-ethoxyphenyl)-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(5-amino-2-ethoxyphenyl)-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135698301) is 2-(5-amino-2-ethoxyphenyl)-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(5-amino-2-ethoxyphenyl)-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(5-amino-2-ethoxyphenyl)-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCCCCCC(CC)c1nc(C)c2c(=O)[nH]c(-c3cc(N)ccc3OCC)nn12.
What is the InChIKey of 2-(5-amino-2-ethoxyphenyl)-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is LSTOYTWLNZTBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-5-8-9-10-11-16(6-2)22-25-15(4)20-23(29)26-21(27-28(20)22)18-14-17(24)12-13-19(18)30-7-3/h12-14,16H,5-11,24H2,1-4H3,(H,26,27,29).
What are the key properties of 2-(5-amino-2-ethoxyphenyl)-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-(5-amino-2-ethoxyphenyl)-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 411.55 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-ethoxyphenyl)-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135698301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).