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

C10H15F2N3O — CID 171482341

IUPAC5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CC2CCC(F)(F)CC2)[nH]c1=O
InChIInChI=1S/C10H15F2N3O/c1-15-9(16)13-8(14-15)6-7-2-4-10(11,12)5-3-7/h7H,2-6H2,1H3,(H,13,14,16)
InChIKeyFGPURBDBQXLLIC-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.48
Rot. Bonds2

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

5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 171482341) has the molecular formula C10H15F2N3O and a molecular weight of 231.25 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID171482341
Molecular FormulaC10H15F2N3O
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CC2CCC(F)(F)CC2)[nH]c1=O
InChIInChI=1S/C10H15F2N3O/c1-15-9(16)13-8(14-15)6-7-2-4-10(11,12)5-3-7/h7H,2-6H2,1H3,(H,13,14,16)
InChIKeyFGPURBDBQXLLIC-UHFFFAOYSA-N
XLogP1.48
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.48
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-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-4H-1,2,4-triazol-3-one (CID 171482341) is 5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-4H-1,2,4-triazol-3-one is Cn1nc(CC2CCC(F)(F)CC2)[nH]c1=O.
What is the InChIKey of 5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is FGPURBDBQXLLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N3O/c1-15-9(16)13-8(14-15)6-7-2-4-10(11,12)5-3-7/h7H,2-6H2,1H3,(H,13,14,16).
What are the key properties of 5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-4H-1,2,4-triazol-3-one?
5-[(4,4-difluorocyclohexyl)methyl]-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 231.25 g/mol, XLogP of 1.48, 2 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-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 171482341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).