3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-hydroxyethyl)-N-phenylbenzenesulfonamide

C25H28N6O5S — CID 135597631

IUPAC3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-hydroxyethyl)-N-phenylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(CCO)c2ccccc2)cc1-c1nn2c(C3CCCC3)nnc2c(=O)[nH]1
InChIInChI=1S/C25H28N6O5S/c1-2-36-21-13-12-19(37(34,35)30(14-15-32)18-10-4-3-5-11-18)16-20(21)22-26-25(33)24-28-27-23(31(24)29-22)17-8-6-7-9-17/h3-5,10-13,16-17,32H,2,6-9,14-15H2,1H3,(H,26,29,33)
InChIKeyLYZVECQVMVUEOX-UHFFFAOYSA-N
MW524.60 g/mol
LogP2.72
Rot. Bonds9

About 3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-hydroxyethyl)-N-phenylbenzenesulfonamide

3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-hydroxyethyl)-N-phenylbenzenesulfonamide (PubChem CID 135597631) has the molecular formula C25H28N6O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is 3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-hydroxyethyl)-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-hydroxyethyl)-N-phenylbenzenesulfonamide
PubChem CID135597631
Molecular FormulaC25H28N6O5S
Molecular Weight524.60 g/mol
Exact Mass524.18
IUPAC Name3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-hydroxyethyl)-N-phenylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(CCO)c2ccccc2)cc1-c1nn2c(C3CCCC3)nnc2c(=O)[nH]1
InChIInChI=1S/C25H28N6O5S/c1-2-36-21-13-12-19(37(34,35)30(14-15-32)18-10-4-3-5-11-18)16-20(21)22-26-25(33)24-28-27-23(31(24)29-22)17-8-6-7-9-17/h3-5,10-13,16-17,32H,2,6-9,14-15H2,1H3,(H,26,29,33)
InChIKeyLYZVECQVMVUEOX-UHFFFAOYSA-N
XLogP2.72
TPSA142.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-hydroxyethyl)-N-phenylbenzenesulfonamide with MolForge

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Related Compounds

3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 135597637
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(1-hydroxyethyl)-N-(3-phenylpropyl)benzenesulfonamide
CID 135738369
4-ethoxy-3-(3-hexan-2-yl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 142072829
N-[2-(diethylamino)ethyl]-4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-phenylbenzenesulfonamide
CID 135708028
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-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-hydroxybutan-2-yl)benzenesulfonamide
CID 135769564
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
4-ethoxy-N,N-bis(2-hydroxyethyl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769686
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
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
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-hydroxyethyl)-N-phenylbenzenesulfonamide?
The IUPAC name of 3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-hydroxyethyl)-N-phenylbenzenesulfonamide (CID 135597631) is 3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-hydroxyethyl)-N-phenylbenzenesulfonamide.
What is the SMILES notation for 3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-hydroxyethyl)-N-phenylbenzenesulfonamide?
The canonical SMILES for 3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-hydroxyethyl)-N-phenylbenzenesulfonamide is CCOc1ccc(S(=O)(=O)N(CCO)c2ccccc2)cc1-c1nn2c(C3CCCC3)nnc2c(=O)[nH]1.
What is the InChIKey of 3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-hydroxyethyl)-N-phenylbenzenesulfonamide?
The InChIKey is LYZVECQVMVUEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O5S/c1-2-36-21-13-12-19(37(34,35)30(14-15-32)18-10-4-3-5-11-18)16-20(21)22-26-25(33)24-28-27-23(31(24)29-22)17-8-6-7-9-17/h3-5,10-13,16-17,32H,2,6-9,14-15H2,1H3,(H,26,29,33).
What are the key properties of 3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-hydroxyethyl)-N-phenylbenzenesulfonamide?
3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-hydroxyethyl)-N-phenylbenzenesulfonamide has a molecular weight of 524.60 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentyl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)-4-ethoxy-N-(2-hydroxyethyl)-N-phenylbenzenesulfonamide is sourced from PubChem (CID 135597631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).