7-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)heptan-1-one

C21H23N3O — CID 127034816

IUPAC7-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C21H23N3O/c25-19(16-10-2-1-5-11-17-12-6-3-7-13-17)21-22-20(23-24-21)18-14-8-4-9-15-18/h3-4,6-9,12-15H,1-2,5,10-11,16H2,(H,22,23,24)
InChIKeyDFTRUYUEVDTQLP-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.85
Rot. Bonds9

About 7-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)heptan-1-one

7-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)heptan-1-one (PubChem CID 127034816) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 7-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)heptan-1-one.

Molecular Properties

Compound Name7-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)heptan-1-one
PubChem CID127034816
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name7-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C21H23N3O/c25-19(16-10-2-1-5-11-17-12-6-3-7-13-17)21-22-20(23-24-21)18-14-8-4-9-15-18/h3-4,6-9,12-15H,1-2,5,10-11,16H2,(H,22,23,24)
InChIKeyDFTRUYUEVDTQLP-UHFFFAOYSA-N
XLogP4.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.85
H-Bond Donors ≤ 51
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 7-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)heptan-1-one?
The IUPAC name of 7-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)heptan-1-one (CID 127034816) is 7-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)heptan-1-one.
What is the SMILES notation for 7-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)heptan-1-one?
The canonical SMILES for 7-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)heptan-1-one is O=C(CCCCCCc1ccccc1)c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 7-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)heptan-1-one?
The InChIKey is DFTRUYUEVDTQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c25-19(16-10-2-1-5-11-17-12-6-3-7-13-17)21-22-20(23-24-21)18-14-8-4-9-15-18/h3-4,6-9,12-15H,1-2,5,10-11,16H2,(H,22,23,24).
What are the key properties of 7-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)heptan-1-one?
7-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)heptan-1-one has a molecular weight of 333.44 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)heptan-1-one is sourced from PubChem (CID 127034816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).