4-[(6-aminopyridazin-3-yl)methylsulfonyl]butanenitrile

C9H12N4O2S — CID 175828434

IUPAC4-[(6-aminopyridazin-3-yl)methylsulfonyl]butanenitrile
SMILESN#CCCCS(=O)(=O)Cc1ccc(N)nn1
InChIInChI=1S/C9H12N4O2S/c10-5-1-2-6-16(14,15)7-8-3-4-9(11)13-12-8/h3-4H,1-2,6-7H2,(H2,11,13)
InChIKeyAYLQEPJMROSRGP-UHFFFAOYSA-N
MW240.29 g/mol
LogP0.28
Rot. Bonds5

About 4-[(6-aminopyridazin-3-yl)methylsulfonyl]butanenitrile

4-[(6-aminopyridazin-3-yl)methylsulfonyl]butanenitrile (PubChem CID 175828434) has the molecular formula C9H12N4O2S and a molecular weight of 240.29 g/mol. Its IUPAC name is 4-[(6-aminopyridazin-3-yl)methylsulfonyl]butanenitrile.

Molecular Properties

Compound Name4-[(6-aminopyridazin-3-yl)methylsulfonyl]butanenitrile
PubChem CID175828434
Molecular FormulaC9H12N4O2S
Molecular Weight240.29 g/mol
Exact Mass240.07
IUPAC Name4-[(6-aminopyridazin-3-yl)methylsulfonyl]butanenitrile
SMILESN#CCCCS(=O)(=O)Cc1ccc(N)nn1
InChIInChI=1S/C9H12N4O2S/c10-5-1-2-6-16(14,15)7-8-3-4-9(11)13-12-8/h3-4H,1-2,6-7H2,(H2,11,13)
InChIKeyAYLQEPJMROSRGP-UHFFFAOYSA-N
XLogP0.28
TPSA109.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(6-aminopyridazin-3-yl)methylsulfonyl]butanenitrile 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-(6-propylpyridazin-3-yl)methanesulfonamide
CID 59156598
N-[6-[(E)-prop-1-enyl]pyridazin-3-yl]methanesulfonamide
CID 59156662
N-(6-prop-1-enylpyridazin-3-yl)methanesulfonamide
CID 72543607
6-(Sulfonylmethyl)pyridazin-3-amine
CID 88350097
6-[2-[2-(6-Aminopyridazin-3-yl)ethylsulfanyl]ethyl]pyridazin-3-amine
CID 89596973
6-(1-Methylsulfanylpropyl)pyridazin-3-amine
CID 147484585
N-(6-methylpyridazin-3-yl)propane-2-sulfonamide
CID 153986250
3-amino-5H,7H,8H-6lambda6-thiopyrano[4,3-c]pyridazine-6,6-dione
CID 62784591
6-(1,1-Dioxothiolan-3-yl)pyridazin-3-amine
CID 117105007
6-(1,1-Dioxothian-4-yl)pyridazin-3-amine
CID 117105144
6-[(1,1-Dioxothiolan-3-yl)methyl]pyridazin-3-amine
CID 117105276
6-[(1,1-Dioxothian-4-yl)methyl]pyridazin-3-amine
CID 117105416

Frequently Asked Questions

What is the IUPAC name of 4-[(6-aminopyridazin-3-yl)methylsulfonyl]butanenitrile?
The IUPAC name of 4-[(6-aminopyridazin-3-yl)methylsulfonyl]butanenitrile (CID 175828434) is 4-[(6-aminopyridazin-3-yl)methylsulfonyl]butanenitrile.
What is the SMILES notation for 4-[(6-aminopyridazin-3-yl)methylsulfonyl]butanenitrile?
The canonical SMILES for 4-[(6-aminopyridazin-3-yl)methylsulfonyl]butanenitrile is N#CCCCS(=O)(=O)Cc1ccc(N)nn1.
What is the InChIKey of 4-[(6-aminopyridazin-3-yl)methylsulfonyl]butanenitrile?
The InChIKey is AYLQEPJMROSRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S/c10-5-1-2-6-16(14,15)7-8-3-4-9(11)13-12-8/h3-4H,1-2,6-7H2,(H2,11,13).
What are the key properties of 4-[(6-aminopyridazin-3-yl)methylsulfonyl]butanenitrile?
4-[(6-aminopyridazin-3-yl)methylsulfonyl]butanenitrile has a molecular weight of 240.29 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-aminopyridazin-3-yl)methylsulfonyl]butanenitrile is sourced from PubChem (CID 175828434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).