1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C17H22FN5OS — CID 3711270

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)c1nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)n[nH]1
InChIInChI=1S/C17H22FN5OS/c1-12(2)16-19-17(21-20-16)25-11-15(24)23-9-7-22(8-10-23)14-5-3-13(18)4-6-14/h3-6,12H,7-11H2,1-2H3,(H,19,20,21)
InChIKeyDVNGISWPEADJES-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.51
Rot. Bonds5

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 3711270) has the molecular formula C17H22FN5OS and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID3711270
Molecular FormulaC17H22FN5OS
Molecular Weight363.46 g/mol
Exact Mass363.15
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)c1nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)n[nH]1
InChIInChI=1S/C17H22FN5OS/c1-12(2)16-19-17(21-20-16)25-11-15(24)23-9-7-22(8-10-23)14-5-3-13(18)4-6-14/h3-6,12H,7-11H2,1-2H3,(H,19,20,21)
InChIKeyDVNGISWPEADJES-UHFFFAOYSA-N
XLogP2.51
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 3711270) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC(C)c1nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)n[nH]1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is DVNGISWPEADJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5OS/c1-12(2)16-19-17(21-20-16)25-11-15(24)23-9-7-22(8-10-23)14-5-3-13(18)4-6-14/h3-6,12H,7-11H2,1-2H3,(H,19,20,21).
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 363.46 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 3711270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).