2-[2-ethoxy-5-[(3-isocyanooxolan-3-yl)amino]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C22H26N6O3 — CID 164798280

IUPAC2-[2-ethoxy-5-[(3-isocyanooxolan-3-yl)amino]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILES[C-]#[N+]C1(Nc2ccc(OCC)c(-c3nn4c(CCC)nc(C)c4c(=O)[nH]3)c2)CCOC1
InChIInChI=1S/C22H26N6O3/c1-5-7-18-24-14(3)19-21(29)25-20(27-28(18)19)16-12-15(8-9-17(16)31-6-2)26-22(23-4)10-11-30-13-22/h8-9,12,26H,5-7,10-11,13H2,1-3H3,(H,25,27,29)
InChIKeyRAYKAEIDQXQEHX-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.19
Rot. Bonds7

About 2-[2-ethoxy-5-[(3-isocyanooxolan-3-yl)amino]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[2-ethoxy-5-[(3-isocyanooxolan-3-yl)amino]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 164798280) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[2-ethoxy-5-[(3-isocyanooxolan-3-yl)amino]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[2-ethoxy-5-[(3-isocyanooxolan-3-yl)amino]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID164798280
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name2-[2-ethoxy-5-[(3-isocyanooxolan-3-yl)amino]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILES[C-]#[N+]C1(Nc2ccc(OCC)c(-c3nn4c(CCC)nc(C)c4c(=O)[nH]3)c2)CCOC1
InChIInChI=1S/C22H26N6O3/c1-5-7-18-24-14(3)19-21(29)25-20(27-28(18)19)16-12-15(8-9-17(16)31-6-2)26-22(23-4)10-11-30-13-22/h8-9,12,26H,5-7,10-11,13H2,1-3H3,(H,25,27,29)
InChIKeyRAYKAEIDQXQEHX-UHFFFAOYSA-N
XLogP3.19
TPSA97.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-[(3-isocyanooxolan-3-yl)amino]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[2-ethoxy-5-[(3-isocyanooxolan-3-yl)amino]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 164798280) is 2-[2-ethoxy-5-[(3-isocyanooxolan-3-yl)amino]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[2-ethoxy-5-[(3-isocyanooxolan-3-yl)amino]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[2-ethoxy-5-[(3-isocyanooxolan-3-yl)amino]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is [C-]#[N+]C1(Nc2ccc(OCC)c(-c3nn4c(CCC)nc(C)c4c(=O)[nH]3)c2)CCOC1.
What is the InChIKey of 2-[2-ethoxy-5-[(3-isocyanooxolan-3-yl)amino]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is RAYKAEIDQXQEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-5-7-18-24-14(3)19-21(29)25-20(27-28(18)19)16-12-15(8-9-17(16)31-6-2)26-22(23-4)10-11-30-13-22/h8-9,12,26H,5-7,10-11,13H2,1-3H3,(H,25,27,29).
What are the key properties of 2-[2-ethoxy-5-[(3-isocyanooxolan-3-yl)amino]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[2-ethoxy-5-[(3-isocyanooxolan-3-yl)amino]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 422.49 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-5-[(3-isocyanooxolan-3-yl)amino]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 164798280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).