2-[5-(azidomethyl)-2-ethoxyphenyl]-7-cycloheptyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C22H27N7O2 — CID 135698304

IUPAC2-[5-(azidomethyl)-2-ethoxyphenyl]-7-cycloheptyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCOc1ccc(CN=[N+]=[N-])cc1-c1nn2c(C3CCCCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C22H27N7O2/c1-3-31-18-11-10-15(13-24-28-23)12-17(18)20-26-22(30)19-14(2)25-21(29(19)27-20)16-8-6-4-5-7-9-16/h10-12,16H,3-9,13H2,1-2H3,(H,26,27,30)
InChIKeyCNZXIIZOGFIOFK-UHFFFAOYSA-N
MW421.51 g/mol
LogP5.04
Rot. Bonds6

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

2-[5-(azidomethyl)-2-ethoxyphenyl]-7-cycloheptyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135698304) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 2-[5-(azidomethyl)-2-ethoxyphenyl]-7-cycloheptyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[5-(azidomethyl)-2-ethoxyphenyl]-7-cycloheptyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135698304
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name2-[5-(azidomethyl)-2-ethoxyphenyl]-7-cycloheptyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCOc1ccc(CN=[N+]=[N-])cc1-c1nn2c(C3CCCCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C22H27N7O2/c1-3-31-18-11-10-15(13-24-28-23)12-17(18)20-26-22(30)19-14(2)25-21(29(19)27-20)16-8-6-4-5-7-9-16/h10-12,16H,3-9,13H2,1-2H3,(H,26,27,30)
InChIKeyCNZXIIZOGFIOFK-UHFFFAOYSA-N
XLogP5.04
TPSA121.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.51
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-[5-(azidomethyl)-2-ethoxyphenyl]-7-cycloheptyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]propane-2-sulfonamide
CID 135698350
ethyl 4-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylpiperazine-1-carboxylate
CID 135769850
3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 135769538
3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2,5-dichlorophenyl)-4-ethoxybenzenesulfonamide
CID 135769552
7-cyclopentyl-2-[2-ethoxy-5-[4-(2-oxoethenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 139916567
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 135769564
3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide
CID 135769527
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(2-methoxyphenyl)benzenesulfonamide;methane
CID 159178548
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(1-hydroxypentan-2-yl)benzenesulfonamide
CID 135769563
7-cyclopentyl-2-[2-ethoxy-5-[4-(2-methylsulfanylphenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135769829
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 135769586
N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-propoxyphenyl]-N-propan-2-ylsulfonylpropane-2-sulfonamide
CID 135604926

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azidomethyl)-2-ethoxyphenyl]-7-cycloheptyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[5-(azidomethyl)-2-ethoxyphenyl]-7-cycloheptyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135698304) is 2-[5-(azidomethyl)-2-ethoxyphenyl]-7-cycloheptyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[5-(azidomethyl)-2-ethoxyphenyl]-7-cycloheptyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[5-(azidomethyl)-2-ethoxyphenyl]-7-cycloheptyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCOc1ccc(CN=[N+]=[N-])cc1-c1nn2c(C3CCCCCC3)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 2-[5-(azidomethyl)-2-ethoxyphenyl]-7-cycloheptyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is CNZXIIZOGFIOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-3-31-18-11-10-15(13-24-28-23)12-17(18)20-26-22(30)19-14(2)25-21(29(19)27-20)16-8-6-4-5-7-9-16/h10-12,16H,3-9,13H2,1-2H3,(H,26,27,30).
What are the key properties of 2-[5-(azidomethyl)-2-ethoxyphenyl]-7-cycloheptyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[5-(azidomethyl)-2-ethoxyphenyl]-7-cycloheptyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 421.51 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azidomethyl)-2-ethoxyphenyl]-7-cycloheptyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135698304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).