4-ethyl-2-[(E)-3-phenylprop-2-enyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one

C18H24N4O — CID 95230693

IUPAC4-ethyl-2-[(E)-3-phenylprop-2-enyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@@H]2CCCNC2)nn(C/C=C/c2ccccc2)c1=O
InChIInChI=1S/C18H24N4O/c1-2-21-17(16-11-6-12-19-14-16)20-22(18(21)23)13-7-10-15-8-4-3-5-9-15/h3-5,7-10,16,19H,2,6,11-14H2,1H3/b10-7+/t16-/m1/s1
InChIKeyPFXHSMYMMJADBJ-OJXHRBAXSA-N
MW312.42 g/mol
LogP2.25
Rot. Bonds5

About 4-ethyl-2-[(E)-3-phenylprop-2-enyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one

4-ethyl-2-[(E)-3-phenylprop-2-enyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 95230693) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 4-ethyl-2-[(E)-3-phenylprop-2-enyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-[(E)-3-phenylprop-2-enyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID95230693
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name4-ethyl-2-[(E)-3-phenylprop-2-enyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@@H]2CCCNC2)nn(C/C=C/c2ccccc2)c1=O
InChIInChI=1S/C18H24N4O/c1-2-21-17(16-11-6-12-19-14-16)20-22(18(21)23)13-7-10-15-8-4-3-5-9-15/h3-5,7-10,16,19H,2,6,11-14H2,1H3/b10-7+/t16-/m1/s1
InChIKeyPFXHSMYMMJADBJ-OJXHRBAXSA-N
XLogP2.25
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-ethyl-2-[(E)-3-phenylprop-2-enyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

4-ethyl-2-(4-hydroxybutyl)-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride
CID 171687125
4-ethyl-5-[(3R)-piperidin-3-yl]-2-(2-propoxyethyl)-1,2,4-triazol-3-one
CID 95218629
4-ethyl-5-[(3R)-piperidin-3-yl]-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazol-3-one
CID 95199763
4-ethyl-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one
CID 56715911
4-ethyl-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95212980
2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95199392
2-[[3-(difluoromethoxy)phenyl]methyl]-4-ethyl-5-piperidin-3-yl-1,2,4-triazol-3-one;dihydrochloride
CID 154887362
methyl 5-[4-ethyl-5-oxo-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]pentanoate
CID 95202309
4-ethyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride
CID 154890069
4-ethyl-5-[(3R)-piperidin-3-yl]-2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-triazol-3-one
CID 95214808
2-[(3-ethylimidazol-4-yl)methyl]-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95525110
7-[(4-ethyl-5-oxo-3-piperidin-3-yl-1,2,4-triazol-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 56707452

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(E)-3-phenylprop-2-enyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-[(E)-3-phenylprop-2-enyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one (CID 95230693) is 4-ethyl-2-[(E)-3-phenylprop-2-enyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-[(E)-3-phenylprop-2-enyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-[(E)-3-phenylprop-2-enyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one is CCn1c([C@@H]2CCCNC2)nn(C/C=C/c2ccccc2)c1=O.
What is the InChIKey of 4-ethyl-2-[(E)-3-phenylprop-2-enyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is PFXHSMYMMJADBJ-OJXHRBAXSA-N. The full InChI is InChI=1S/C18H24N4O/c1-2-21-17(16-11-6-12-19-14-16)20-22(18(21)23)13-7-10-15-8-4-3-5-9-15/h3-5,7-10,16,19H,2,6,11-14H2,1H3/b10-7+/t16-/m1/s1.
What are the key properties of 4-ethyl-2-[(E)-3-phenylprop-2-enyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one?
4-ethyl-2-[(E)-3-phenylprop-2-enyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 312.42 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(E)-3-phenylprop-2-enyl]-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 95230693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).