5-cyclopentyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one

C10H15F2N3O — CID 126953791

IUPAC5-cyclopentyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1c(C2CCCC2)nn(CC(F)F)c1=O
InChIInChI=1S/C10H15F2N3O/c1-14-9(7-4-2-3-5-7)13-15(10(14)16)6-8(11)12/h7-8H,2-6H2,1H3
InChIKeyWMHLHVYAWXLTMH-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.50
Rot. Bonds3

About 5-cyclopentyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one

5-cyclopentyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 126953791) has the molecular formula C10H15F2N3O and a molecular weight of 231.25 g/mol. Its IUPAC name is 5-cyclopentyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-cyclopentyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID126953791
Molecular FormulaC10H15F2N3O
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name5-cyclopentyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1c(C2CCCC2)nn(CC(F)F)c1=O
InChIInChI=1S/C10H15F2N3O/c1-14-9(7-4-2-3-5-7)13-15(10(14)16)6-8(11)12/h7-8H,2-6H2,1H3
InChIKeyWMHLHVYAWXLTMH-UHFFFAOYSA-N
XLogP1.50
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1R)-2,2-difluorocyclopentyl]methyl]-4-methyl-1,2,4-triazol-3-one
CID 164633203
5-(cyclopentylmethyl)-2-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one
CID 171482326
5-(cyclopentylmethyl)-2-(1,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-one
CID 175547922
4-tert-butyl-1-(cyclopentylmethyl)-3-(fluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953623
1-(cyclopentylmethyl)-3-(fluoromethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953638
1-(cyclobutylmethyl)-4-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953823
2-[(3,3-Difluorocyclopentyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 132286799
2-[(2,2-Difluorocyclopentyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 132299274
4-[(2,2-Difluorocyclopentyl)methyl]-2-methyl-1,2,4-triazol-3-one
CID 167992895
1-(cyclopentylmethyl)-3,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953686
3-cyclopentyl-1-methyl-4-(2-methylpropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953793

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-cyclopentyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one (CID 126953791) is 5-cyclopentyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-cyclopentyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-cyclopentyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one is Cn1c(C2CCCC2)nn(CC(F)F)c1=O.
What is the InChIKey of 5-cyclopentyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is WMHLHVYAWXLTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N3O/c1-14-9(7-4-2-3-5-7)13-15(10(14)16)6-8(11)12/h7-8H,2-6H2,1H3.
What are the key properties of 5-cyclopentyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one?
5-cyclopentyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 231.25 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-2-(2,2-difluoroethyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 126953791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).