3-(3-phenyl-1,2,4-triazol-1-yl)cyclopentan-1-one

C13H13N3O — CID 142700476

IUPAC3-(3-phenyl-1,2,4-triazol-1-yl)cyclopentan-1-one
SMILESO=C1CCC(n2cnc(-c3ccccc3)n2)C1
InChIInChI=1S/C13H13N3O/c17-12-7-6-11(8-12)16-9-14-13(15-16)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2
InChIKeyQVWYDQJDQAWOJG-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.24
Rot. Bonds2

About 3-(3-phenyl-1,2,4-triazol-1-yl)cyclopentan-1-one

3-(3-phenyl-1,2,4-triazol-1-yl)cyclopentan-1-one (PubChem CID 142700476) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 3-(3-phenyl-1,2,4-triazol-1-yl)cyclopentan-1-one.

Molecular Properties

Compound Name3-(3-phenyl-1,2,4-triazol-1-yl)cyclopentan-1-one
PubChem CID142700476
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name3-(3-phenyl-1,2,4-triazol-1-yl)cyclopentan-1-one
SMILESO=C1CCC(n2cnc(-c3ccccc3)n2)C1
InChIInChI=1S/C13H13N3O/c17-12-7-6-11(8-12)16-9-14-13(15-16)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2
InChIKeyQVWYDQJDQAWOJG-UHFFFAOYSA-N
XLogP2.24
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenyl-1,2,4-triazol-1-yl)cyclopentan-1-one?
The IUPAC name of 3-(3-phenyl-1,2,4-triazol-1-yl)cyclopentan-1-one (CID 142700476) is 3-(3-phenyl-1,2,4-triazol-1-yl)cyclopentan-1-one.
What is the SMILES notation for 3-(3-phenyl-1,2,4-triazol-1-yl)cyclopentan-1-one?
The canonical SMILES for 3-(3-phenyl-1,2,4-triazol-1-yl)cyclopentan-1-one is O=C1CCC(n2cnc(-c3ccccc3)n2)C1.
What is the InChIKey of 3-(3-phenyl-1,2,4-triazol-1-yl)cyclopentan-1-one?
The InChIKey is QVWYDQJDQAWOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c17-12-7-6-11(8-12)16-9-14-13(15-16)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2.
What are the key properties of 3-(3-phenyl-1,2,4-triazol-1-yl)cyclopentan-1-one?
3-(3-phenyl-1,2,4-triazol-1-yl)cyclopentan-1-one has a molecular weight of 227.27 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenyl-1,2,4-triazol-1-yl)cyclopentan-1-one is sourced from PubChem (CID 142700476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).