2-(2,2-difluoroethyl)-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one

C11H18F2N4O — CID 95230790

IUPAC2-(2,2-difluoroethyl)-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2CCCNC2)nn(CC(F)F)c1=O
InChIInChI=1S/C11H18F2N4O/c1-2-16-10(8-4-3-5-14-6-8)15-17(11(16)18)7-9(12)13/h8-9,14H,2-7H2,1H3/t8-/m0/s1
InChIKeyRRGVOTGKRVRLIU-QMMMGPOBSA-N
MW260.29 g/mol
LogP0.80
Rot. Bonds4

About 2-(2,2-difluoroethyl)-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one

2-(2,2-difluoroethyl)-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 95230790) has the molecular formula C11H18F2N4O and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID95230790
Molecular FormulaC11H18F2N4O
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name2-(2,2-difluoroethyl)-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2CCCNC2)nn(CC(F)F)c1=O
InChIInChI=1S/C11H18F2N4O/c1-2-16-10(8-4-3-5-14-6-8)15-17(11(16)18)7-9(12)13/h8-9,14H,2-7H2,1H3/t8-/m0/s1
InChIKeyRRGVOTGKRVRLIU-QMMMGPOBSA-N
XLogP0.80
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Ethyl-1-methyl-3-(piperidin-4-YL)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 86820476
3-(4-Ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-YL)-N-(2-methylpropyl)piperidine-1-carboxamide
CID 91905132
N-ethyl-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 110196075
3-(4-Ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-YL)-N-(propan-2-YL)piperidine-1-carboxamide
CID 110196076
4-methyl-3-(5-methylpiperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 137944260
3-(Piperidin-3-YL)-4-(propan-2-YL)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 81487694
4-Ethyl-5-(piperidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 81488374
4-Cyclopentyl-1-methyl-3-(piperidin-3-YL)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 86820415
4-Ethyl-1-methyl-3-(piperidin-3-YL)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 86820416
1-Methyl-3-(piperidin-4-YL)-4-(propan-2-YL)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 86820475
3-(4-Ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-YL)-N~1~-propyltetrahydro-1(2H)-pyridinecarboxamide
CID 91905135
3-(4-Cyclopentyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-YL)-N-ethylpiperidine-1-carboxamide
CID 124041273

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-(2,2-difluoroethyl)-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one (CID 95230790) is 2-(2,2-difluoroethyl)-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2,2-difluoroethyl)-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2,2-difluoroethyl)-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one is CCn1c([C@H]2CCCNC2)nn(CC(F)F)c1=O.
What is the InChIKey of 2-(2,2-difluoroethyl)-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is RRGVOTGKRVRLIU-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18F2N4O/c1-2-16-10(8-4-3-5-14-6-8)15-17(11(16)18)7-9(12)13/h8-9,14H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of 2-(2,2-difluoroethyl)-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one?
2-(2,2-difluoroethyl)-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 260.29 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 95230790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).