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

C17H24N4O4 — CID 95202411

IUPAC5-[(3S)-1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCOc1ccc(C(=O)N2CCC[C@H](c3nn(C)c(=O)n3CC)C2)o1
InChIInChI=1S/C17H24N4O4/c1-4-21-15(18-19(3)17(21)23)12-7-6-10-20(11-12)16(22)13-8-9-14(25-13)24-5-2/h8-9,12H,4-7,10-11H2,1-3H3/t12-/m0/s1
InChIKeyJCJKFKBDIHORCJ-LBPRGKRZSA-N
MW348.40 g/mol
LogP1.61
Rot. Bonds5

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

5-[(3S)-1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 95202411) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 5-[(3S)-1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(3S)-1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
PubChem CID95202411
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name5-[(3S)-1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCOc1ccc(C(=O)N2CCC[C@H](c3nn(C)c(=O)n3CC)C2)o1
InChIInChI=1S/C17H24N4O4/c1-4-21-15(18-19(3)17(21)23)12-7-6-10-20(11-12)16(22)13-8-9-14(25-13)24-5-2/h8-9,12H,4-7,10-11H2,1-3H3/t12-/m0/s1
InChIKeyJCJKFKBDIHORCJ-LBPRGKRZSA-N
XLogP1.61
TPSA82.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(3S)-1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one with MolForge

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Related Compounds

4-ethyl-5-[(3S)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 95190607
4-ethyl-5-[1-[2-[4-(hydroxymethyl)phenyl]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 56755310
4-ethyl-2-methyl-5-[(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 95222497
6-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 95230623
5-[(3R)-1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 95214059
2-[(3S)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one
CID 136743347
N-[2-[(3R)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophen-3-yl]acetamide
CID 95206250
4-ethyl-5-[1-(1H-indole-5-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 56740506
4-ethyl-5-[1-(2-hydroxy-5-pyrrol-1-ylbenzoyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 56719419
4-ethyl-2-methyl-5-[1-[(5-propylfuran-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-one
CID 56710617
[(3R)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-(5-methoxyfuran-2-yl)methanone
CID 97196493
4-ethyl-2-methyl-5-[(3S)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 95213380

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[(3S)-1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (CID 95202411) is 5-[(3S)-1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(3S)-1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(3S)-1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is CCOc1ccc(C(=O)N2CCC[C@H](c3nn(C)c(=O)n3CC)C2)o1.
What is the InChIKey of 5-[(3S)-1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is JCJKFKBDIHORCJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-4-21-15(18-19(3)17(21)23)12-7-6-10-20(11-12)16(22)13-8-9-14(25-13)24-5-2/h8-9,12H,4-7,10-11H2,1-3H3/t12-/m0/s1.
What are the key properties of 5-[(3S)-1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
5-[(3S)-1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 348.40 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1-(5-ethoxyfuran-2-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 95202411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).