2-(anilinomethyl)-5-(4-phenyltriazol-1-yl)cyclopentan-1-one

C20H20N4O — CID 154708581

IUPAC2-(anilinomethyl)-5-(4-phenyltriazol-1-yl)cyclopentan-1-one
SMILESO=C1C(CNc2ccccc2)CCC1n1cc(-c2ccccc2)nn1
InChIInChI=1S/C20H20N4O/c25-20-16(13-21-17-9-5-2-6-10-17)11-12-19(20)24-14-18(22-23-24)15-7-3-1-4-8-15/h1-10,14,16,19,21H,11-13H2
InChIKeyPXNOVFDIERBUMC-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.58
Rot. Bonds5

About 2-(anilinomethyl)-5-(4-phenyltriazol-1-yl)cyclopentan-1-one

2-(anilinomethyl)-5-(4-phenyltriazol-1-yl)cyclopentan-1-one (PubChem CID 154708581) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 2-(anilinomethyl)-5-(4-phenyltriazol-1-yl)cyclopentan-1-one.

Molecular Properties

Compound Name2-(anilinomethyl)-5-(4-phenyltriazol-1-yl)cyclopentan-1-one
PubChem CID154708581
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name2-(anilinomethyl)-5-(4-phenyltriazol-1-yl)cyclopentan-1-one
SMILESO=C1C(CNc2ccccc2)CCC1n1cc(-c2ccccc2)nn1
InChIInChI=1S/C20H20N4O/c25-20-16(13-21-17-9-5-2-6-10-17)11-12-19(20)24-14-18(22-23-24)15-7-3-1-4-8-15/h1-10,14,16,19,21H,11-13H2
InChIKeyPXNOVFDIERBUMC-UHFFFAOYSA-N
XLogP3.58
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(anilinomethyl)-5-(4-phenyltriazol-1-yl)cyclopentan-1-one?
The IUPAC name of 2-(anilinomethyl)-5-(4-phenyltriazol-1-yl)cyclopentan-1-one (CID 154708581) is 2-(anilinomethyl)-5-(4-phenyltriazol-1-yl)cyclopentan-1-one.
What is the SMILES notation for 2-(anilinomethyl)-5-(4-phenyltriazol-1-yl)cyclopentan-1-one?
The canonical SMILES for 2-(anilinomethyl)-5-(4-phenyltriazol-1-yl)cyclopentan-1-one is O=C1C(CNc2ccccc2)CCC1n1cc(-c2ccccc2)nn1.
What is the InChIKey of 2-(anilinomethyl)-5-(4-phenyltriazol-1-yl)cyclopentan-1-one?
The InChIKey is PXNOVFDIERBUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c25-20-16(13-21-17-9-5-2-6-10-17)11-12-19(20)24-14-18(22-23-24)15-7-3-1-4-8-15/h1-10,14,16,19,21H,11-13H2.
What are the key properties of 2-(anilinomethyl)-5-(4-phenyltriazol-1-yl)cyclopentan-1-one?
2-(anilinomethyl)-5-(4-phenyltriazol-1-yl)cyclopentan-1-one has a molecular weight of 332.41 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anilinomethyl)-5-(4-phenyltriazol-1-yl)cyclopentan-1-one is sourced from PubChem (CID 154708581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).