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

C20H27FN4O — CID 50958156

IUPAC4-ethyl-5-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCN(C/C=C/c3ccc(F)cc3)CC2)nn(C)c1=O
InChIInChI=1S/C20H27FN4O/c1-3-25-19(22-23(2)20(25)26)15-17-10-13-24(14-11-17)12-4-5-16-6-8-18(21)9-7-16/h4-9,17H,3,10-15H2,1-2H3/b5-4+
InChIKeyWJFLVLXZFABNSW-SNAWJCMRSA-N
MW358.46 g/mol
LogP2.71
Rot. Bonds6

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

4-ethyl-5-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 50958156) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is 4-ethyl-5-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one
PubChem CID50958156
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name4-ethyl-5-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCN(C/C=C/c3ccc(F)cc3)CC2)nn(C)c1=O
InChIInChI=1S/C20H27FN4O/c1-3-25-19(22-23(2)20(25)26)15-17-10-13-24(14-11-17)12-4-5-16-6-8-18(21)9-7-16/h4-9,17H,3,10-15H2,1-2H3/b5-4+
InChIKeyWJFLVLXZFABNSW-SNAWJCMRSA-N
XLogP2.71
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one (CID 50958156) is 4-ethyl-5-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one is CCn1c(CC2CCN(C/C=C/c3ccc(F)cc3)CC2)nn(C)c1=O.
What is the InChIKey of 4-ethyl-5-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is WJFLVLXZFABNSW-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-3-25-19(22-23(2)20(25)26)15-17-10-13-24(14-11-17)12-4-5-16-6-8-18(21)9-7-16/h4-9,17H,3,10-15H2,1-2H3/b5-4+.
What are the key properties of 4-ethyl-5-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one?
4-ethyl-5-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 358.46 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 50958156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).