2-[4-(3-methylpiperidin-1-yl)but-2-ynyl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazol-3-one

C28H28N4O — CID 71496725

IUPAC2-[4-(3-methylpiperidin-1-yl)but-2-ynyl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazol-3-one
SMILESCC1CCCN(CC#CCn2nc(-c3ccccc3)n(-c3cccc4ccccc34)c2=O)C1
InChIInChI=1S/C28H28N4O/c1-22-11-10-19-30(21-22)18-7-8-20-31-28(33)32(27(29-31)24-13-3-2-4-14-24)26-17-9-15-23-12-5-6-16-25(23)26/h2-6,9,12-17,22H,10-11,18-21H2,1H3
InChIKeyRYXLZHRKNFTDBS-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.59
Rot. Bonds4

About 2-[4-(3-methylpiperidin-1-yl)but-2-ynyl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazol-3-one

2-[4-(3-methylpiperidin-1-yl)but-2-ynyl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazol-3-one (PubChem CID 71496725) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[4-(3-methylpiperidin-1-yl)but-2-ynyl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-(3-methylpiperidin-1-yl)but-2-ynyl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazol-3-one
PubChem CID71496725
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC Name2-[4-(3-methylpiperidin-1-yl)but-2-ynyl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazol-3-one
SMILESCC1CCCN(CC#CCn2nc(-c3ccccc3)n(-c3cccc4ccccc34)c2=O)C1
InChIInChI=1S/C28H28N4O/c1-22-11-10-19-30(21-22)18-7-8-20-31-28(33)32(27(29-31)24-13-3-2-4-14-24)26-17-9-15-23-12-5-6-16-25(23)26/h2-6,9,12-17,22H,10-11,18-21H2,1H3
InChIKeyRYXLZHRKNFTDBS-UHFFFAOYSA-N
XLogP4.59
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylpiperidin-1-yl)but-2-ynyl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[4-(3-methylpiperidin-1-yl)but-2-ynyl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazol-3-one (CID 71496725) is 2-[4-(3-methylpiperidin-1-yl)but-2-ynyl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[4-(3-methylpiperidin-1-yl)but-2-ynyl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[4-(3-methylpiperidin-1-yl)but-2-ynyl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazol-3-one is CC1CCCN(CC#CCn2nc(-c3ccccc3)n(-c3cccc4ccccc34)c2=O)C1.
What is the InChIKey of 2-[4-(3-methylpiperidin-1-yl)but-2-ynyl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazol-3-one?
The InChIKey is RYXLZHRKNFTDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O/c1-22-11-10-19-30(21-22)18-7-8-20-31-28(33)32(27(29-31)24-13-3-2-4-14-24)26-17-9-15-23-12-5-6-16-25(23)26/h2-6,9,12-17,22H,10-11,18-21H2,1H3.
What are the key properties of 2-[4-(3-methylpiperidin-1-yl)but-2-ynyl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazol-3-one?
2-[4-(3-methylpiperidin-1-yl)but-2-ynyl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazol-3-one has a molecular weight of 436.56 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylpiperidin-1-yl)but-2-ynyl]-4-naphthalen-1-yl-5-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 71496725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).