6-benzylsulfanyl-1-methylpyridazin-1-ium-4-amine perchlorate

C12H14ClN3O4S — CID 86733973

IUPAC6-benzylsulfanyl-1-methylpyridazin-1-ium-4-amine perchlorate
SMILESC[n+]1ncc(N)cc1SCc1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H13N3S.ClHO4/c1-15-12(7-11(13)8-14-15)16-9-10-5-3-2-4-6-10;2-1(3,4)5/h2-8,13H,9H2,1H3;(H,2,3,4,5)
InChIKeySICWDKRAKFQYAO-UHFFFAOYSA-N
MW331.78 g/mol
LogP-2.98
Rot. Bonds3

About 6-benzylsulfanyl-1-methylpyridazin-1-ium-4-amine perchlorate

6-benzylsulfanyl-1-methylpyridazin-1-ium-4-amine perchlorate (PubChem CID 86733973) has the molecular formula C12H14ClN3O4S and a molecular weight of 331.78 g/mol. Its IUPAC name is 6-benzylsulfanyl-1-methylpyridazin-1-ium-4-amine perchlorate.

Molecular Properties

Compound Name6-benzylsulfanyl-1-methylpyridazin-1-ium-4-amine perchlorate
PubChem CID86733973
Molecular FormulaC12H14ClN3O4S
Molecular Weight331.78 g/mol
Exact Mass331.04
IUPAC Name6-benzylsulfanyl-1-methylpyridazin-1-ium-4-amine perchlorate
SMILESC[n+]1ncc(N)cc1SCc1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H13N3S.ClHO4/c1-15-12(7-11(13)8-14-15)16-9-10-5-3-2-4-6-10;2-1(3,4)5/h2-8,13H,9H2,1H3;(H,2,3,4,5)
InChIKeySICWDKRAKFQYAO-UHFFFAOYSA-N
XLogP-2.98
TPSA135.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 5-2.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-benzylsulfanyl-1-methylpyridazin-1-ium-4-amine perchlorate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-1-methylpyridazin-1-ium-4-amine perchlorate?
The IUPAC name of 6-benzylsulfanyl-1-methylpyridazin-1-ium-4-amine perchlorate (CID 86733973) is 6-benzylsulfanyl-1-methylpyridazin-1-ium-4-amine perchlorate.
What is the SMILES notation for 6-benzylsulfanyl-1-methylpyridazin-1-ium-4-amine perchlorate?
The canonical SMILES for 6-benzylsulfanyl-1-methylpyridazin-1-ium-4-amine perchlorate is C[n+]1ncc(N)cc1SCc1ccccc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 6-benzylsulfanyl-1-methylpyridazin-1-ium-4-amine perchlorate?
The InChIKey is SICWDKRAKFQYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S.ClHO4/c1-15-12(7-11(13)8-14-15)16-9-10-5-3-2-4-6-10;2-1(3,4)5/h2-8,13H,9H2,1H3;(H,2,3,4,5).
What are the key properties of 6-benzylsulfanyl-1-methylpyridazin-1-ium-4-amine perchlorate?
6-benzylsulfanyl-1-methylpyridazin-1-ium-4-amine perchlorate has a molecular weight of 331.78 g/mol, XLogP of -2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-1-methylpyridazin-1-ium-4-amine perchlorate is sourced from PubChem (CID 86733973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).