N-[2-[6-[3-(diethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide

C20H29N7O2S — CID 43958096

IUPACN-[2-[6-[3-(diethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
SMILESCCN(CC)CCCNc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1
InChIInChI=1S/C20H29N7O2S/c1-3-26(4-2)16-8-14-21-18-11-12-19-23-24-20(27(19)25-18)13-15-22-30(28,29)17-9-6-5-7-10-17/h5-7,9-12,22H,3-4,8,13-16H2,1-2H3,(H,21,25)
InChIKeyXGSKXJZRTSTXNC-UHFFFAOYSA-N
MW431.57 g/mol
LogP1.79
Rot. Bonds12

About N-[2-[6-[3-(diethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide

N-[2-[6-[3-(diethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide (PubChem CID 43958096) has the molecular formula C20H29N7O2S and a molecular weight of 431.57 g/mol. Its IUPAC name is N-[2-[6-[3-(diethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[6-[3-(diethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
PubChem CID43958096
Molecular FormulaC20H29N7O2S
Molecular Weight431.57 g/mol
Exact Mass431.21
IUPAC NameN-[2-[6-[3-(diethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
SMILESCCN(CC)CCCNc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1
InChIInChI=1S/C20H29N7O2S/c1-3-26(4-2)16-8-14-21-18-11-12-19-23-24-20(27(19)25-18)13-15-22-30(28,29)17-9-6-5-7-10-17/h5-7,9-12,22H,3-4,8,13-16H2,1-2H3,(H,21,25)
InChIKeyXGSKXJZRTSTXNC-UHFFFAOYSA-N
XLogP1.79
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[6-(2-hydroxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43958110
4-fluoro-N-[2-[6-(3-phenylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43957910
N-[2-[6-[3-(dimethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]ethanesulfonamide
CID 43958023
N-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide
CID 43957938
N-[2-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43958089
N-[2-[6-(2-morpholin-4-ylethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43957992
N-[2-[6-[2-(dimethylamino)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-2-methoxybenzenesulfonamide
CID 43958004
N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide
CID 43957949
4-fluoro-N-[2-[6-(2-methylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43958029
N-[5-(diethylamino)pentyl]benzenesulfonamide
CID 110444587
N-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]ethyl]-4-methylbenzenesulfonamide
CID 133489213
N-[2-[6-(butylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 7207669

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[3-(diethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[6-[3-(diethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide (CID 43958096) is N-[2-[6-[3-(diethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[6-[3-(diethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[6-[3-(diethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide is CCN(CC)CCCNc1ccc2nnc(CCNS(=O)(=O)c3ccccc3)n2n1.
What is the InChIKey of N-[2-[6-[3-(diethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide?
The InChIKey is XGSKXJZRTSTXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O2S/c1-3-26(4-2)16-8-14-21-18-11-12-19-23-24-20(27(19)25-18)13-15-22-30(28,29)17-9-6-5-7-10-17/h5-7,9-12,22H,3-4,8,13-16H2,1-2H3,(H,21,25).
What are the key properties of N-[2-[6-[3-(diethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide?
N-[2-[6-[3-(diethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide has a molecular weight of 431.57 g/mol, XLogP of 1.79, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[3-(diethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 43958096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).