4-methyl-N-(5-methylsulfanylpentyl)phthalazin-1-amine

C15H21N3S — CID 104925473

IUPAC4-methyl-N-(5-methylsulfanylpentyl)phthalazin-1-amine
SMILESCSCCCCCNc1nnc(C)c2ccccc12
InChIInChI=1S/C15H21N3S/c1-12-13-8-4-5-9-14(13)15(18-17-12)16-10-6-3-7-11-19-2/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,16,18)
InChIKeyNXWILKQTWZRHHJ-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.88
Rot. Bonds7

About 4-methyl-N-(5-methylsulfanylpentyl)phthalazin-1-amine

4-methyl-N-(5-methylsulfanylpentyl)phthalazin-1-amine (PubChem CID 104925473) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 4-methyl-N-(5-methylsulfanylpentyl)phthalazin-1-amine.

Molecular Properties

Compound Name4-methyl-N-(5-methylsulfanylpentyl)phthalazin-1-amine
PubChem CID104925473
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name4-methyl-N-(5-methylsulfanylpentyl)phthalazin-1-amine
SMILESCSCCCCCNc1nnc(C)c2ccccc12
InChIInChI=1S/C15H21N3S/c1-12-13-8-4-5-9-14(13)15(18-17-12)16-10-6-3-7-11-19-2/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,16,18)
InChIKeyNXWILKQTWZRHHJ-UHFFFAOYSA-N
XLogP3.88
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-methyl-N-(5-methylsulfanylpentyl)phthalazin-1-amine?
The IUPAC name of 4-methyl-N-(5-methylsulfanylpentyl)phthalazin-1-amine (CID 104925473) is 4-methyl-N-(5-methylsulfanylpentyl)phthalazin-1-amine.
What is the SMILES notation for 4-methyl-N-(5-methylsulfanylpentyl)phthalazin-1-amine?
The canonical SMILES for 4-methyl-N-(5-methylsulfanylpentyl)phthalazin-1-amine is CSCCCCCNc1nnc(C)c2ccccc12.
What is the InChIKey of 4-methyl-N-(5-methylsulfanylpentyl)phthalazin-1-amine?
The InChIKey is NXWILKQTWZRHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-12-13-8-4-5-9-14(13)15(18-17-12)16-10-6-3-7-11-19-2/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,16,18).
What are the key properties of 4-methyl-N-(5-methylsulfanylpentyl)phthalazin-1-amine?
4-methyl-N-(5-methylsulfanylpentyl)phthalazin-1-amine has a molecular weight of 275.42 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(5-methylsulfanylpentyl)phthalazin-1-amine is sourced from PubChem (CID 104925473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).