4-ethyl-3-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one

C18H23FN4O — CID 50959679

IUPAC4-ethyl-3-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(C2CCN(C/C=C/c3ccc(F)cc3)CC2)n[nH]c1=O
InChIInChI=1S/C18H23FN4O/c1-2-23-17(20-21-18(23)24)15-9-12-22(13-10-15)11-3-4-14-5-7-16(19)8-6-14/h3-8,15H,2,9-13H2,1H3,(H,21,24)/b4-3+
InChIKeyIRBNPKNCVPMOIP-ONEGZZNKSA-N
MW330.41 g/mol
LogP2.62
Rot. Bonds5

About 4-ethyl-3-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one

4-ethyl-3-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 50959679) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-ethyl-3-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID50959679
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name4-ethyl-3-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(C2CCN(C/C=C/c3ccc(F)cc3)CC2)n[nH]c1=O
InChIInChI=1S/C18H23FN4O/c1-2-23-17(20-21-18(23)24)15-9-12-22(13-10-15)11-3-4-14-5-7-16(19)8-6-14/h3-8,15H,2,9-13H2,1H3,(H,21,24)/b4-3+
InChIKeyIRBNPKNCVPMOIP-ONEGZZNKSA-N
XLogP2.62
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-cyclopropyltriazol-1-yl)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidine
CID 46994815
4-[4-[(4-fluorophenyl)methyl]phenyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;hydrochloride
CID 45261258
3-(ethoxymethyl)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine
CID 122158319
4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890574
4-[(4-fluorophenyl)methyl]-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride
CID 171321086
4-ethyl-3-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 136515190
10-ethyl-4-[3-(4-fluorophenyl)prop-2-enyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 91940226
3-cyclopropyl-4-propyl-1H-1,2,4-triazol-5-one
CID 178200614
N-[[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidin-3-yl]methyl]methanesulfonamide
CID 95188008
1-[3-(4-fluorophenyl)prop-2-enyl]-4-(oxolan-3-ylmethyl)piperazine
CID 127264798
5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid
CID 138001743
1-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidin-3-yl]piperidine
CID 77081809

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 50959679) is 4-ethyl-3-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one is CCn1c(C2CCN(C/C=C/c3ccc(F)cc3)CC2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is IRBNPKNCVPMOIP-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-2-23-17(20-21-18(23)24)15-9-12-22(13-10-15)11-3-4-14-5-7-16(19)8-6-14/h3-8,15H,2,9-13H2,1H3,(H,21,24)/b4-3+.
What are the key properties of 4-ethyl-3-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 330.41 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50959679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).