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

C25H28N4O — CID 71496723

IUPAC2-[4-(azocan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one
SMILESO=c1n(CC#CCN2CCCCCCC2)nc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C25H28N4O/c30-25-28(21-13-12-20-27-18-10-2-1-3-11-19-27)26-24(22-14-6-4-7-15-22)29(25)23-16-8-5-9-17-23/h4-9,14-17H,1-3,10-11,18-21H2
InChIKeyLURPBPPGTPOIAC-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.97
Rot. Bonds4

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

2-[4-(azocan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one (PubChem CID 71496723) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-[4-(azocan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-(azocan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one
PubChem CID71496723
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name2-[4-(azocan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one
SMILESO=c1n(CC#CCN2CCCCCCC2)nc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C25H28N4O/c30-25-28(21-13-12-20-27-18-10-2-1-3-11-19-27)26-24(22-14-6-4-7-15-22)29(25)23-16-8-5-9-17-23/h4-9,14-17H,1-3,10-11,18-21H2
InChIKeyLURPBPPGTPOIAC-UHFFFAOYSA-N
XLogP3.97
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.97
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-(azocan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[4-(azocan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one (CID 71496723) is 2-[4-(azocan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[4-(azocan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[4-(azocan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one is O=c1n(CC#CCN2CCCCCCC2)nc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 2-[4-(azocan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one?
The InChIKey is LURPBPPGTPOIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c30-25-28(21-13-12-20-27-18-10-2-1-3-11-19-27)26-24(22-14-6-4-7-15-22)29(25)23-16-8-5-9-17-23/h4-9,14-17H,1-3,10-11,18-21H2.
What are the key properties of 2-[4-(azocan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one?
2-[4-(azocan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one has a molecular weight of 400.53 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azocan-1-yl)but-2-ynyl]-4,5-diphenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 71496723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).