5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one

C11H14F5N3O — CID 171482323

IUPAC5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CC2CCC(F)(F)CC2)nn1CC(F)(F)F
InChIInChI=1S/C11H14F5N3O/c12-10(13)3-1-7(2-4-10)5-8-17-9(20)19(18-8)6-11(14,15)16/h7H,1-6H2,(H,17,18,20)
InChIKeyMPDBYYAUQFSJMV-UHFFFAOYSA-N
MW299.24 g/mol
LogP2.50
Rot. Bonds3

About 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one

5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one (PubChem CID 171482323) has the molecular formula C11H14F5N3O and a molecular weight of 299.24 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one
PubChem CID171482323
Molecular FormulaC11H14F5N3O
Molecular Weight299.24 g/mol
Exact Mass299.11
IUPAC Name5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CC2CCC(F)(F)CC2)nn1CC(F)(F)F
InChIInChI=1S/C11H14F5N3O/c12-10(13)3-1-7(2-4-10)5-8-17-9(20)19(18-8)6-11(14,15)16/h7H,1-6H2,(H,17,18,20)
InChIKeyMPDBYYAUQFSJMV-UHFFFAOYSA-N
XLogP2.50
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one (CID 171482323) is 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one is O=c1[nH]c(CC2CCC(F)(F)CC2)nn1CC(F)(F)F.
What is the InChIKey of 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one?
The InChIKey is MPDBYYAUQFSJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F5N3O/c12-10(13)3-1-7(2-4-10)5-8-17-9(20)19(18-8)6-11(14,15)16/h7H,1-6H2,(H,17,18,20).
What are the key properties of 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one?
5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one has a molecular weight of 299.24 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 171482323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).