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

C19H20FN5OS2 — CID 16607539

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(Cc2cccs2)n1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20FN5OS2/c20-14-3-5-15(6-4-14)24-7-9-25(10-8-24)18(26)13-28-19-21-17(22-23-19)12-16-2-1-11-27-16/h1-6,11H,7-10,12-13H2,(H,21,22,23)
InChIKeyMHTAXLAHMRKIQL-UHFFFAOYSA-N
MW417.54 g/mol
LogP3.04
Rot. Bonds6

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

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 16607539) has the molecular formula C19H20FN5OS2 and a molecular weight of 417.54 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID16607539
Molecular FormulaC19H20FN5OS2
Molecular Weight417.54 g/mol
Exact Mass417.11
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(Cc2cccs2)n1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20FN5OS2/c20-14-3-5-15(6-4-14)24-7-9-25(10-8-24)18(26)13-28-19-21-17(22-23-19)12-16-2-1-11-27-16/h1-6,11H,7-10,12-13H2,(H,21,22,23)
InChIKeyMHTAXLAHMRKIQL-UHFFFAOYSA-N
XLogP3.04
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(azepan-1-yl)phenyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607597
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone
CID 4292802
2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607216
N-carbamoyl-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607429
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 70756746
N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78903208
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylethanone
CID 16507524
1-(5-chlorothiophen-2-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16607344
2-phenyl-N-[2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetamide
CID 16607473
N-methyl-N-(1-phenylethyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18145403
2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 16620251
1-(azetidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 38910140

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 16607539) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1n[nH]c(Cc2cccs2)n1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is MHTAXLAHMRKIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5OS2/c20-14-3-5-15(6-4-14)24-7-9-25(10-8-24)18(26)13-28-19-21-17(22-23-19)12-16-2-1-11-27-16/h1-6,11H,7-10,12-13H2,(H,21,22,23).
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 417.54 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 16607539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).