[(3S,4S)-4-ethyl-3-fluoropiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone

C11H17FN4O — CID 139353801

IUPAC[(3S,4S)-4-ethyl-3-fluoropiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCC[C@H]1CCN(C(=O)c2n[nH]c(C)n2)C[C@H]1F
InChIInChI=1S/C11H17FN4O/c1-3-8-4-5-16(6-9(8)12)11(17)10-13-7(2)14-15-10/h8-9H,3-6H2,1-2H3,(H,13,14,15)/t8-,9+/m0/s1
InChIKeySXPPHQFNCNMDBK-DTWKUNHWSA-N
MW240.28 g/mol
LogP1.32
Rot. Bonds2

About [(3S,4S)-4-ethyl-3-fluoropiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone

[(3S,4S)-4-ethyl-3-fluoropiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone (PubChem CID 139353801) has the molecular formula C11H17FN4O and a molecular weight of 240.28 g/mol. Its IUPAC name is [(3S,4S)-4-ethyl-3-fluoropiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-4-ethyl-3-fluoropiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
PubChem CID139353801
Molecular FormulaC11H17FN4O
Molecular Weight240.28 g/mol
Exact Mass240.14
IUPAC Name[(3S,4S)-4-ethyl-3-fluoropiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCC[C@H]1CCN(C(=O)c2n[nH]c(C)n2)C[C@H]1F
InChIInChI=1S/C11H17FN4O/c1-3-8-4-5-16(6-9(8)12)11(17)10-13-7(2)14-15-10/h8-9H,3-6H2,1-2H3,(H,13,14,15)/t8-,9+/m0/s1
InChIKeySXPPHQFNCNMDBK-DTWKUNHWSA-N
XLogP1.32
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,4S)-4-ethyl-3-fluoropiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone with MolForge

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Related Compounds

N-cyclopropyl-2-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-N-ethylacetamide
CID 53585275
2-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 53598093
cyclobutyl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone
CID 110196457
N-methyl-3-(piperidin-4-yl)-1H-1,2,4-triazole-5-carboxamide hydrochloride
CID 132308932
1-Cyclopropanecarbonyl-4-[(5-ethyl-4H-1,2,4-triazol-3-YL)methyl]piperidine
CID 124043116
cyclobutyl-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]methanone
CID 124043117
1-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-3-sulfanylpropan-1-one
CID 177680830
1-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]propan-1-one
CID 126831327
[(3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 129256175
[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 129256182
[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 129260774
[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 129260946

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-ethyl-3-fluoropiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [(3S,4S)-4-ethyl-3-fluoropiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone (CID 139353801) is [(3S,4S)-4-ethyl-3-fluoropiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [(3S,4S)-4-ethyl-3-fluoropiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [(3S,4S)-4-ethyl-3-fluoropiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone is CC[C@H]1CCN(C(=O)c2n[nH]c(C)n2)C[C@H]1F.
What is the InChIKey of [(3S,4S)-4-ethyl-3-fluoropiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The InChIKey is SXPPHQFNCNMDBK-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H17FN4O/c1-3-8-4-5-16(6-9(8)12)11(17)10-13-7(2)14-15-10/h8-9H,3-6H2,1-2H3,(H,13,14,15)/t8-,9+/m0/s1.
What are the key properties of [(3S,4S)-4-ethyl-3-fluoropiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
[(3S,4S)-4-ethyl-3-fluoropiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone has a molecular weight of 240.28 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-ethyl-3-fluoropiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 139353801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).