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

C14H25N7O2S — CID 43958023

IUPACN-[2-[6-[3-(dimethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCc1nnc2ccc(NCCCN(C)C)nn12
InChIInChI=1S/C14H25N7O2S/c1-4-24(22,23)16-10-8-14-18-17-13-7-6-12(19-21(13)14)15-9-5-11-20(2)3/h6-7,16H,4-5,8-11H2,1-3H3,(H,15,19)
InChIKeyPVQDENJHAMWAJG-UHFFFAOYSA-N
MW355.47 g/mol
LogP-0.03
Rot. Bonds10

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

N-[2-[6-[3-(dimethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]ethanesulfonamide (PubChem CID 43958023) has the molecular formula C14H25N7O2S and a molecular weight of 355.47 g/mol. Its IUPAC name is N-[2-[6-[3-(dimethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[6-[3-(dimethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]ethanesulfonamide
PubChem CID43958023
Molecular FormulaC14H25N7O2S
Molecular Weight355.47 g/mol
Exact Mass355.18
IUPAC NameN-[2-[6-[3-(dimethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCc1nnc2ccc(NCCCN(C)C)nn12
InChIInChI=1S/C14H25N7O2S/c1-4-24(22,23)16-10-8-14-18-17-13-7-6-12(19-21(13)14)15-9-5-11-20(2)3/h6-7,16H,4-5,8-11H2,1-3H3,(H,15,19)
InChIKeyPVQDENJHAMWAJG-UHFFFAOYSA-N
XLogP-0.03
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 5-0.03
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[3-(dimethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]ethanesulfonamide?
The IUPAC name of N-[2-[6-[3-(dimethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]ethanesulfonamide (CID 43958023) is N-[2-[6-[3-(dimethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[6-[3-(dimethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]ethanesulfonamide?
The canonical SMILES for N-[2-[6-[3-(dimethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]ethanesulfonamide is CCS(=O)(=O)NCCc1nnc2ccc(NCCCN(C)C)nn12.
What is the InChIKey of N-[2-[6-[3-(dimethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]ethanesulfonamide?
The InChIKey is PVQDENJHAMWAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N7O2S/c1-4-24(22,23)16-10-8-14-18-17-13-7-6-12(19-21(13)14)15-9-5-11-20(2)3/h6-7,16H,4-5,8-11H2,1-3H3,(H,15,19).
What are the key properties of N-[2-[6-[3-(dimethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]ethanesulfonamide?
N-[2-[6-[3-(dimethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]ethanesulfonamide has a molecular weight of 355.47 g/mol, XLogP of -0.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[3-(dimethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]ethanesulfonamide is sourced from PubChem (CID 43958023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).