2-[4-(azepan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one

C24H26N4O — CID 71496724

IUPAC2-[4-(azepan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one
SMILESO=c1n(CC#CCN2CCCCCC2)nc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C24H26N4O/c29-24-27(20-12-11-19-26-17-9-1-2-10-18-26)25-23(21-13-5-3-6-14-21)28(24)22-15-7-4-8-16-22/h3-8,13-16H,1-2,9-10,17-20H2
InChIKeySLFPNJKCCHNBKR-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.58
Rot. Bonds4

About 2-[4-(azepan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one

2-[4-(azepan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one (PubChem CID 71496724) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[4-(azepan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-(azepan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one
PubChem CID71496724
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC Name2-[4-(azepan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one
SMILESO=c1n(CC#CCN2CCCCCC2)nc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C24H26N4O/c29-24-27(20-12-11-19-26-17-9-1-2-10-18-26)25-23(21-13-5-3-6-14-21)28(24)22-15-7-4-8-16-22/h3-8,13-16H,1-2,9-10,17-20H2
InChIKeySLFPNJKCCHNBKR-UHFFFAOYSA-N
XLogP3.58
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.58
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-(azepan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[4-(azepan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one (CID 71496724) is 2-[4-(azepan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[4-(azepan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[4-(azepan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one is O=c1n(CC#CCN2CCCCCC2)nc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 2-[4-(azepan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one?
The InChIKey is SLFPNJKCCHNBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O/c29-24-27(20-12-11-19-26-17-9-1-2-10-18-26)25-23(21-13-5-3-6-14-21)28(24)22-15-7-4-8-16-22/h3-8,13-16H,1-2,9-10,17-20H2.
What are the key properties of 2-[4-(azepan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one?
2-[4-(azepan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one has a molecular weight of 386.50 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 71496724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).