5-(cyclopentylmethyl)-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one

C10H14F3N3O — CID 171482326

IUPAC5-(cyclopentylmethyl)-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CC2CCCC2)nn1CC(F)(F)F
InChIInChI=1S/C10H14F3N3O/c11-10(12,13)6-16-9(17)14-8(15-16)5-7-3-1-2-4-7/h7H,1-6H2,(H,14,15,17)
InChIKeyHBSJXPJOKKMJDI-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.87
Rot. Bonds3

About 5-(cyclopentylmethyl)-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one

5-(cyclopentylmethyl)-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one (PubChem CID 171482326) has the molecular formula C10H14F3N3O and a molecular weight of 249.24 g/mol. Its IUPAC name is 5-(cyclopentylmethyl)-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(cyclopentylmethyl)-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one
PubChem CID171482326
Molecular FormulaC10H14F3N3O
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC Name5-(cyclopentylmethyl)-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CC2CCCC2)nn1CC(F)(F)F
InChIInChI=1S/C10H14F3N3O/c11-10(12,13)6-16-9(17)14-8(15-16)5-7-3-1-2-4-7/h7H,1-6H2,(H,14,15,17)
InChIKeyHBSJXPJOKKMJDI-UHFFFAOYSA-N
XLogP1.87
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopentylmethyl)-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(cyclopentylmethyl)-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one (CID 171482326) is 5-(cyclopentylmethyl)-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(cyclopentylmethyl)-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(cyclopentylmethyl)-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one is O=c1[nH]c(CC2CCCC2)nn1CC(F)(F)F.
What is the InChIKey of 5-(cyclopentylmethyl)-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one?
The InChIKey is HBSJXPJOKKMJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O/c11-10(12,13)6-16-9(17)14-8(15-16)5-7-3-1-2-4-7/h7H,1-6H2,(H,14,15,17).
What are the key properties of 5-(cyclopentylmethyl)-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one?
5-(cyclopentylmethyl)-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one has a molecular weight of 249.24 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopentylmethyl)-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 171482326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).