1-butylsulfanyl-4-(4-methylphenyl)phthalazine

C19H20N2S — CID 6407380

IUPAC1-butylsulfanyl-4-(4-methylphenyl)phthalazine
SMILESCCCCSc1nnc(-c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C19H20N2S/c1-3-4-13-22-19-17-8-6-5-7-16(17)18(20-21-19)15-11-9-14(2)10-12-15/h5-12H,3-4,13H2,1-2H3
InChIKeyHLENLTJCZLVGMX-UHFFFAOYSA-N
MW308.45 g/mol
LogP5.50
Rot. Bonds5

About 1-butylsulfanyl-4-(4-methylphenyl)phthalazine

1-butylsulfanyl-4-(4-methylphenyl)phthalazine (PubChem CID 6407380) has the molecular formula C19H20N2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-butylsulfanyl-4-(4-methylphenyl)phthalazine.

Molecular Properties

Compound Name1-butylsulfanyl-4-(4-methylphenyl)phthalazine
PubChem CID6407380
Molecular FormulaC19H20N2S
Molecular Weight308.45 g/mol
Exact Mass308.13
IUPAC Name1-butylsulfanyl-4-(4-methylphenyl)phthalazine
SMILESCCCCSc1nnc(-c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C19H20N2S/c1-3-4-13-22-19-17-8-6-5-7-16(17)18(20-21-19)15-11-9-14(2)10-12-15/h5-12H,3-4,13H2,1-2H3
InChIKeyHLENLTJCZLVGMX-UHFFFAOYSA-N
XLogP5.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.45
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-butylsulfanyl-4-(4-methylphenyl)phthalazine?
The IUPAC name of 1-butylsulfanyl-4-(4-methylphenyl)phthalazine (CID 6407380) is 1-butylsulfanyl-4-(4-methylphenyl)phthalazine.
What is the SMILES notation for 1-butylsulfanyl-4-(4-methylphenyl)phthalazine?
The canonical SMILES for 1-butylsulfanyl-4-(4-methylphenyl)phthalazine is CCCCSc1nnc(-c2ccc(C)cc2)c2ccccc12.
What is the InChIKey of 1-butylsulfanyl-4-(4-methylphenyl)phthalazine?
The InChIKey is HLENLTJCZLVGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2S/c1-3-4-13-22-19-17-8-6-5-7-16(17)18(20-21-19)15-11-9-14(2)10-12-15/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 1-butylsulfanyl-4-(4-methylphenyl)phthalazine?
1-butylsulfanyl-4-(4-methylphenyl)phthalazine has a molecular weight of 308.45 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-4-(4-methylphenyl)phthalazine is sourced from PubChem (CID 6407380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).