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

C18H23FN4OS — CID 50965193

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanone
SMILESCCc1nc(SCC(=O)N2CCCC(Cc3ccc(F)cc3)C2)n[nH]1
InChIInChI=1S/C18H23FN4OS/c1-2-16-20-18(22-21-16)25-12-17(24)23-9-3-4-14(11-23)10-13-5-7-15(19)8-6-13/h5-8,14H,2-4,9-12H2,1H3,(H,20,21,22)
InChIKeyBLHCRMMGSFCFQC-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.08
Rot. Bonds6

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

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanone (PubChem CID 50965193) has the molecular formula C18H23FN4OS and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanone
PubChem CID50965193
Molecular FormulaC18H23FN4OS
Molecular Weight362.47 g/mol
Exact Mass362.16
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanone
SMILESCCc1nc(SCC(=O)N2CCCC(Cc3ccc(F)cc3)C2)n[nH]1
InChIInChI=1S/C18H23FN4OS/c1-2-16-20-18(22-21-16)25-12-17(24)23-9-3-4-14(11-23)10-13-5-7-15(19)8-6-13/h5-8,14H,2-4,9-12H2,1H3,(H,20,21,22)
InChIKeyBLHCRMMGSFCFQC-UHFFFAOYSA-N
XLogP3.08
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanone (CID 50965193) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanone is CCc1nc(SCC(=O)N2CCCC(Cc3ccc(F)cc3)C2)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanone?
The InChIKey is BLHCRMMGSFCFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4OS/c1-2-16-20-18(22-21-16)25-12-17(24)23-9-3-4-14(11-23)10-13-5-7-15(19)8-6-13/h5-8,14H,2-4,9-12H2,1H3,(H,20,21,22).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanone?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanone has a molecular weight of 362.47 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 50965193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).