3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)anilino]oxolane-3-carbonitrile

C22H26N6O3 — CID 163397448

IUPAC3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)anilino]oxolane-3-carbonitrile
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(NC4(C#N)CCOC4)ccc3OCC)nn12
InChIInChI=1S/C22H26N6O3/c1-4-6-18-24-14(3)19-21(29)25-20(27-28(18)19)16-11-15(7-8-17(16)31-5-2)26-22(12-23)9-10-30-13-22/h7-8,11,26H,4-6,9-10,13H2,1-3H3,(H,25,27,29)
InChIKeyXKONXVAIZGLVRU-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.84
Rot. Bonds7

About 3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)anilino]oxolane-3-carbonitrile

3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)anilino]oxolane-3-carbonitrile (PubChem CID 163397448) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)anilino]oxolane-3-carbonitrile.

Molecular Properties

Compound Name3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)anilino]oxolane-3-carbonitrile
PubChem CID163397448
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)anilino]oxolane-3-carbonitrile
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(NC4(C#N)CCOC4)ccc3OCC)nn12
InChIInChI=1S/C22H26N6O3/c1-4-6-18-24-14(3)19-21(29)25-20(27-28(18)19)16-11-15(7-8-17(16)31-5-2)26-22(12-23)9-10-30-13-22/h7-8,11,26H,4-6,9-10,13H2,1-3H3,(H,25,27,29)
InChIKeyXKONXVAIZGLVRU-UHFFFAOYSA-N
XLogP2.84
TPSA117.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)anilino]oxolane-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)anilino]oxolane-3-carbonitrile?
The IUPAC name of 3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)anilino]oxolane-3-carbonitrile (CID 163397448) is 3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)anilino]oxolane-3-carbonitrile.
What is the SMILES notation for 3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)anilino]oxolane-3-carbonitrile?
The canonical SMILES for 3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)anilino]oxolane-3-carbonitrile is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(NC4(C#N)CCOC4)ccc3OCC)nn12.
What is the InChIKey of 3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)anilino]oxolane-3-carbonitrile?
The InChIKey is XKONXVAIZGLVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-4-6-18-24-14(3)19-21(29)25-20(27-28(18)19)16-11-15(7-8-17(16)31-5-2)26-22(12-23)9-10-30-13-22/h7-8,11,26H,4-6,9-10,13H2,1-3H3,(H,25,27,29).
What are the key properties of 3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)anilino]oxolane-3-carbonitrile?
3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)anilino]oxolane-3-carbonitrile has a molecular weight of 422.49 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)anilino]oxolane-3-carbonitrile is sourced from PubChem (CID 163397448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).