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

C22H32N6O6S — CID 142072829

IUPAC4-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
SMILESCCCCC(C)c1nnc2c(=O)[nH]c(-c3cc(S(=O)(=O)N(CCO)CCO)ccc3OCC)nn12
InChIInChI=1S/C22H32N6O6S/c1-4-6-7-15(3)20-24-25-21-22(31)23-19(26-28(20)21)17-14-16(8-9-18(17)34-5-2)35(32,33)27(10-12-29)11-13-30/h8-9,14-15,29-30H,4-7,10-13H2,1-3H3,(H,23,26,31)
InChIKeyQXLJQORVAGNTNE-UHFFFAOYSA-N
MW508.60 g/mol
LogP1.15
Rot. Bonds13

About 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

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 (PubChem CID 142072829) has the molecular formula C22H32N6O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID142072829
Molecular FormulaC22H32N6O6S
Molecular Weight508.60 g/mol
Exact Mass508.21
IUPAC Name4-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
SMILESCCCCC(C)c1nnc2c(=O)[nH]c(-c3cc(S(=O)(=O)N(CCO)CCO)ccc3OCC)nn12
InChIInChI=1S/C22H32N6O6S/c1-4-6-7-15(3)20-24-25-21-22(31)23-19(26-28(20)21)17-14-16(8-9-18(17)34-5-2)35(32,33)27(10-12-29)11-13-30/h8-9,14-15,29-30H,4-7,10-13H2,1-3H3,(H,23,26,31)
InChIKeyQXLJQORVAGNTNE-UHFFFAOYSA-N
XLogP1.15
TPSA163.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 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

4-ethoxy-3-(3-hexan-2-yl-8-oxo-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)benzenesulfonyl chloride
CID 142072836
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
N-[3-(dimethylamino)propyl]-4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 135708051
4-ethoxy-N-(2-hydroxyethyl)-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 135769644
4-ethoxy-N-ethyl-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-propylbenzenesulfonamide
CID 135738380
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
4-ethoxy-N-(3-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769654
N-[2-(dimethylamino)ethyl]-4-ethoxy-N-ethyl-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135708036
3-(6-butyl-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl)-N,N-bis(2-hydroxyethyl)-4-propoxybenzenesulfonamide
CID 135788436
4-ethoxy-N-(2-hydroxyethyl)-3-methyl-N-propylbenzenesulfonamide
CID 61425664
N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135798109
N,N-bis(2-hydroxyethyl)-4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 135798117

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(C)c1nnc2c(=O)[nH]c(-c3cc(S(=O)(=O)N(CCO)CCO)ccc3OCC)nn12.
What is the InChIKey of 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?
The InChIKey is QXLJQORVAGNTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O6S/c1-4-6-7-15(3)20-24-25-21-22(31)23-19(26-28(20)21)17-14-16(8-9-18(17)34-5-2)35(32,33)27(10-12-29)11-13-30/h8-9,14-15,29-30H,4-7,10-13H2,1-3H3,(H,23,26,31).
What are the key properties of 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?
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 has a molecular weight of 508.60 g/mol, XLogP of 1.15, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142072829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).