1-[3-fluoro-4-[4-[[4-(2-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone

C21H21F2N5OS — CID 17487243

IUPAC1-[3-fluoro-4-[4-[[4-(2-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(Cn3ncn(-c4ccccc4F)c3=S)CC2)c(F)c1
InChIInChI=1S/C21H21F2N5OS/c1-15(29)16-6-7-19(18(23)12-16)26-10-8-25(9-11-26)14-28-21(30)27(13-24-28)20-5-3-2-4-17(20)22/h2-7,12-13H,8-11,14H2,1H3
InChIKeyAZEGTUNYSVGDSV-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.66
Rot. Bonds5

About 1-[3-fluoro-4-[4-[[4-(2-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone

1-[3-fluoro-4-[4-[[4-(2-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 17487243) has the molecular formula C21H21F2N5OS and a molecular weight of 429.50 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[[4-(2-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[[4-(2-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone
PubChem CID17487243
Molecular FormulaC21H21F2N5OS
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name1-[3-fluoro-4-[4-[[4-(2-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(Cn3ncn(-c4ccccc4F)c3=S)CC2)c(F)c1
InChIInChI=1S/C21H21F2N5OS/c1-15(29)16-6-7-19(18(23)12-16)26-10-8-25(9-11-26)14-28-21(30)27(13-24-28)20-5-3-2-4-17(20)22/h2-7,12-13H,8-11,14H2,1H3
InChIKeyAZEGTUNYSVGDSV-UHFFFAOYSA-N
XLogP3.66
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-fluoro-4-[4-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone
CID 47093446
2-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-phenylphthalazin-1-one
CID 38955216
1-[3-fluoro-4-[4-[1-(2-fluorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 55649494
1-[3-fluoro-4-[4-[(2S)-2-hydroxy-2-phenylpropyl]piperazin-1-yl]phenyl]ethanone
CID 52518090
1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
CID 25468385
3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one
CID 56539245
methyl 4-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]benzoate
CID 26382410
1-[4-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 18131468
4-benzyl-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 26936718
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 26383061
1-[3-fluoro-4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 133313515

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[[4-(2-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-[[4-(2-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone (CID 17487243) is 1-[3-fluoro-4-[4-[[4-(2-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-[[4-(2-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-[[4-(2-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(Cn3ncn(-c4ccccc4F)c3=S)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-[[4-(2-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is AZEGTUNYSVGDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5OS/c1-15(29)16-6-7-19(18(23)12-16)26-10-8-25(9-11-26)14-28-21(30)27(13-24-28)20-5-3-2-4-17(20)22/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 1-[3-fluoro-4-[4-[[4-(2-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-[[4-(2-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 429.50 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[[4-(2-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 17487243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).