4-ethyl-2-(5-fluoropentyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one

C15H27FN4O — CID 50984828

IUPAC4-ethyl-2-(5-fluoropentyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCNCC2)nn(CCCCCF)c1=O
InChIInChI=1S/C15H27FN4O/c1-2-19-14(12-13-6-9-17-10-7-13)18-20(15(19)21)11-5-3-4-8-16/h13,17H,2-12H2,1H3
InChIKeyBYCVOFFERKOIQZ-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.75
Rot. Bonds8

About 4-ethyl-2-(5-fluoropentyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one

4-ethyl-2-(5-fluoropentyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (PubChem CID 50984828) has the molecular formula C15H27FN4O and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-ethyl-2-(5-fluoropentyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-(5-fluoropentyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
PubChem CID50984828
Molecular FormulaC15H27FN4O
Molecular Weight298.41 g/mol
Exact Mass298.22
IUPAC Name4-ethyl-2-(5-fluoropentyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCNCC2)nn(CCCCCF)c1=O
InChIInChI=1S/C15H27FN4O/c1-2-19-14(12-13-6-9-17-10-7-13)18-20(15(19)21)11-5-3-4-8-16/h13,17H,2-12H2,1H3
InChIKeyBYCVOFFERKOIQZ-UHFFFAOYSA-N
XLogP1.75
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-ethyl-2-(5-fluoropentyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-aminopropyl)-2H,3H,5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyridin-3-one
CID 39869105
4-Cyclopentyl-1-methyl-3-(piperidin-4-YL)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 86820472
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-ethyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 71756222
4-ethyl-2-[2-(ethylthio)ethyl]-5-(piperidin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50981264
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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(5-fluoropentyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-(5-fluoropentyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (CID 50984828) is 4-ethyl-2-(5-fluoropentyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-(5-fluoropentyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-(5-fluoropentyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is CCn1c(CC2CCNCC2)nn(CCCCCF)c1=O.
What is the InChIKey of 4-ethyl-2-(5-fluoropentyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The InChIKey is BYCVOFFERKOIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27FN4O/c1-2-19-14(12-13-6-9-17-10-7-13)18-20(15(19)21)11-5-3-4-8-16/h13,17H,2-12H2,1H3.
What are the key properties of 4-ethyl-2-(5-fluoropentyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
4-ethyl-2-(5-fluoropentyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one has a molecular weight of 298.41 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(5-fluoropentyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 50984828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).