3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylaniline

C13H12Cl3N3S — CID 59834470

IUPAC3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylaniline
SMILESCC(C)c1cc(Sc2c(Cl)cc(N)cc2Cl)nnc1Cl
InChIInChI=1S/C13H12Cl3N3S/c1-6(2)8-5-11(18-19-13(8)16)20-12-9(14)3-7(17)4-10(12)15/h3-6H,17H2,1-2H3
InChIKeyUPUDXIDUZQYFKP-UHFFFAOYSA-N
MW348.69 g/mol
LogP5.29
Rot. Bonds3

About 3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylaniline

3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylaniline (PubChem CID 59834470) has the molecular formula C13H12Cl3N3S and a molecular weight of 348.69 g/mol. Its IUPAC name is 3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylaniline.

Molecular Properties

Compound Name3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylaniline
PubChem CID59834470
Molecular FormulaC13H12Cl3N3S
Molecular Weight348.69 g/mol
Exact Mass346.98
IUPAC Name3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylaniline
SMILESCC(C)c1cc(Sc2c(Cl)cc(N)cc2Cl)nnc1Cl
InChIInChI=1S/C13H12Cl3N3S/c1-6(2)8-5-11(18-19-13(8)16)20-12-9(14)3-7(17)4-10(12)15/h3-6H,17H2,1-2H3
InChIKeyUPUDXIDUZQYFKP-UHFFFAOYSA-N
XLogP5.29
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.69
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylaniline?
The IUPAC name of 3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylaniline (CID 59834470) is 3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylaniline.
What is the SMILES notation for 3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylaniline?
The canonical SMILES for 3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylaniline is CC(C)c1cc(Sc2c(Cl)cc(N)cc2Cl)nnc1Cl.
What is the InChIKey of 3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylaniline?
The InChIKey is UPUDXIDUZQYFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3N3S/c1-6(2)8-5-11(18-19-13(8)16)20-12-9(14)3-7(17)4-10(12)15/h3-6H,17H2,1-2H3.
What are the key properties of 3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylaniline?
3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylaniline has a molecular weight of 348.69 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylaniline is sourced from PubChem (CID 59834470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).