1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-2-(3-fluorophenyl)ethanone

C18H23FN4O — CID 91909431

IUPAC1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-2-(3-fluorophenyl)ethanone
SMILESCCc1n[nH]c(CC2CCN(C(=O)Cc3cccc(F)c3)CC2)n1
InChIInChI=1S/C18H23FN4O/c1-2-16-20-17(22-21-16)11-13-6-8-23(9-7-13)18(24)12-14-4-3-5-15(19)10-14/h3-5,10,13H,2,6-9,11-12H2,1H3,(H,20,21,22)
InChIKeyJFARAVNIPNEVJM-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.53
Rot. Bonds5

About 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-2-(3-fluorophenyl)ethanone

1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-2-(3-fluorophenyl)ethanone (PubChem CID 91909431) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-2-(3-fluorophenyl)ethanone
PubChem CID91909431
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-2-(3-fluorophenyl)ethanone
SMILESCCc1n[nH]c(CC2CCN(C(=O)Cc3cccc(F)c3)CC2)n1
InChIInChI=1S/C18H23FN4O/c1-2-16-20-17(22-21-16)11-13-6-8-23(9-7-13)18(24)12-14-4-3-5-15(19)10-14/h3-5,10,13H,2,6-9,11-12H2,1H3,(H,20,21,22)
InChIKeyJFARAVNIPNEVJM-UHFFFAOYSA-N
XLogP2.53
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-2-(3-fluorophenyl)ethanone?
The IUPAC name of 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-2-(3-fluorophenyl)ethanone (CID 91909431) is 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-2-(3-fluorophenyl)ethanone is CCc1n[nH]c(CC2CCN(C(=O)Cc3cccc(F)c3)CC2)n1.
What is the InChIKey of 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-2-(3-fluorophenyl)ethanone?
The InChIKey is JFARAVNIPNEVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-2-16-20-17(22-21-16)11-13-6-8-23(9-7-13)18(24)12-14-4-3-5-15(19)10-14/h3-5,10,13H,2,6-9,11-12H2,1H3,(H,20,21,22).
What are the key properties of 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-2-(3-fluorophenyl)ethanone?
1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-2-(3-fluorophenyl)ethanone has a molecular weight of 330.41 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 91909431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).