4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]-1,2,4-triazol-3-one

C22H30N4O3 — CID 129001416

IUPAC4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2OCC[C@H]2C)nn(Cc2cccc(C(=O)N3CCCCC3)c2)c1=O
InChIInChI=1S/C22H30N4O3/c1-3-25-20(19-16(2)10-13-29-19)23-26(22(25)28)15-17-8-7-9-18(14-17)21(27)24-11-5-4-6-12-24/h7-9,14,16,19H,3-6,10-13,15H2,1-2H3/t16-,19+/m1/s1
InChIKeyKSIZKUGEUADENH-APWZRJJASA-N
MW398.51 g/mol
LogP2.84
Rot. Bonds5

About 4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]-1,2,4-triazol-3-one

4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 129001416) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID129001416
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2OCC[C@H]2C)nn(Cc2cccc(C(=O)N3CCCCC3)c2)c1=O
InChIInChI=1S/C22H30N4O3/c1-3-25-20(19-16(2)10-13-29-19)23-26(22(25)28)15-17-8-7-9-18(14-17)21(27)24-11-5-4-6-12-24/h7-9,14,16,19H,3-6,10-13,15H2,1-2H3/t16-,19+/m1/s1
InChIKeyKSIZKUGEUADENH-APWZRJJASA-N
XLogP2.84
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-benzyl-4-ethyl-5-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115552
4-ethyl-2-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
CID 128996364
4-ethyl-2-(3-hydroxypropyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
CID 129002523
azepan-1-yl-(3-ethylphenyl)methanone
CID 59382478
2-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
CID 154753535
5-fluoro-1-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]pyrimidine-2,4-dione
CID 167840541
[3-[(3-ethylazetidin-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 177347278
(3R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-3-carboxylic acid
CID 124576726
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 10828160
[3-(piperazin-1-ylmethyl)phenyl]-piperidin-1-ylmethanone
CID 10755739
2-benzyl-4-ethyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115512
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
CID 129007192

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]-1,2,4-triazol-3-one (CID 129001416) is 4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]-1,2,4-triazol-3-one is CCn1c([C@H]2OCC[C@H]2C)nn(Cc2cccc(C(=O)N3CCCCC3)c2)c1=O.
What is the InChIKey of 4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is KSIZKUGEUADENH-APWZRJJASA-N. The full InChI is InChI=1S/C22H30N4O3/c1-3-25-20(19-16(2)10-13-29-19)23-26(22(25)28)15-17-8-7-9-18(14-17)21(27)24-11-5-4-6-12-24/h7-9,14,16,19H,3-6,10-13,15H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of 4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]-1,2,4-triazol-3-one?
4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 398.51 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 129001416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).