2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone

C21H20FN5O2S2 — CID 16620251

IUPAC2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C21H20FN5O2S2/c22-16-6-3-15(4-7-16)5-8-18-23-21(25-24-18)31-14-19(28)26-9-11-27(12-10-26)20(29)17-2-1-13-30-17/h1-8,13H,9-12,14H2,(H,23,24,25)/b8-5+
InChIKeyHFZBOXVQWBFPCN-VMPITWQZSA-N
MW457.56 g/mol
LogP3.25
Rot. Bonds6

About 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone

2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 16620251) has the molecular formula C21H20FN5O2S2 and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID16620251
Molecular FormulaC21H20FN5O2S2
Molecular Weight457.56 g/mol
Exact Mass457.10
IUPAC Name2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C21H20FN5O2S2/c22-16-6-3-15(4-7-16)5-8-18-23-21(25-24-18)31-14-19(28)26-9-11-27(12-10-26)20(29)17-2-1-13-30-17/h1-8,13H,9-12,14H2,(H,23,24,25)/b8-5+
InChIKeyHFZBOXVQWBFPCN-VMPITWQZSA-N
XLogP3.25
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 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) is 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone is O=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is HFZBOXVQWBFPCN-VMPITWQZSA-N. The full InChI is InChI=1S/C21H20FN5O2S2/c22-16-6-3-15(4-7-16)5-8-18-23-21(25-24-18)31-14-19(28)26-9-11-27(12-10-26)20(29)17-2-1-13-30-17/h1-8,13H,9-12,14H2,(H,23,24,25)/b8-5+.
What are the key properties of 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 457.56 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 16620251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).