1-phenyl-6-phenylsulfanylpyridazin-1-ium-4-amine perchlorate

C16H14ClN3O4S — CID 88819645

IUPAC1-phenyl-6-phenylsulfanylpyridazin-1-ium-4-amine perchlorate
SMILESNc1cn[n+](-c2ccccc2)c(Sc2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H13N3S.ClHO4/c17-13-11-16(20-15-9-5-2-6-10-15)19(18-12-13)14-7-3-1-4-8-14;2-1(3,4)5/h1-12,17H;(H,2,3,4,5)
InChIKeyIZNHWRCDLRSEKT-UHFFFAOYSA-N
MW379.83 g/mol
LogP-1.66
Rot. Bonds3

About 1-phenyl-6-phenylsulfanylpyridazin-1-ium-4-amine perchlorate

1-phenyl-6-phenylsulfanylpyridazin-1-ium-4-amine perchlorate (PubChem CID 88819645) has the molecular formula C16H14ClN3O4S and a molecular weight of 379.83 g/mol. Its IUPAC name is 1-phenyl-6-phenylsulfanylpyridazin-1-ium-4-amine perchlorate.

Molecular Properties

Compound Name1-phenyl-6-phenylsulfanylpyridazin-1-ium-4-amine perchlorate
PubChem CID88819645
Molecular FormulaC16H14ClN3O4S
Molecular Weight379.83 g/mol
Exact Mass379.04
IUPAC Name1-phenyl-6-phenylsulfanylpyridazin-1-ium-4-amine perchlorate
SMILESNc1cn[n+](-c2ccccc2)c(Sc2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H13N3S.ClHO4/c17-13-11-16(20-15-9-5-2-6-10-15)19(18-12-13)14-7-3-1-4-8-14;2-1(3,4)5/h1-12,17H;(H,2,3,4,5)
InChIKeyIZNHWRCDLRSEKT-UHFFFAOYSA-N
XLogP-1.66
TPSA135.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.83
LogP ≤ 5-1.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-6-phenylsulfanylpyridazin-1-ium-4-amine perchlorate?
The IUPAC name of 1-phenyl-6-phenylsulfanylpyridazin-1-ium-4-amine perchlorate (CID 88819645) is 1-phenyl-6-phenylsulfanylpyridazin-1-ium-4-amine perchlorate.
What is the SMILES notation for 1-phenyl-6-phenylsulfanylpyridazin-1-ium-4-amine perchlorate?
The canonical SMILES for 1-phenyl-6-phenylsulfanylpyridazin-1-ium-4-amine perchlorate is Nc1cn[n+](-c2ccccc2)c(Sc2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-phenyl-6-phenylsulfanylpyridazin-1-ium-4-amine perchlorate?
The InChIKey is IZNHWRCDLRSEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S.ClHO4/c17-13-11-16(20-15-9-5-2-6-10-15)19(18-12-13)14-7-3-1-4-8-14;2-1(3,4)5/h1-12,17H;(H,2,3,4,5).
What are the key properties of 1-phenyl-6-phenylsulfanylpyridazin-1-ium-4-amine perchlorate?
1-phenyl-6-phenylsulfanylpyridazin-1-ium-4-amine perchlorate has a molecular weight of 379.83 g/mol, XLogP of -1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-6-phenylsulfanylpyridazin-1-ium-4-amine perchlorate is sourced from PubChem (CID 88819645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).