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

C21H22FN5OS — CID 2996183

IUPAC2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccccc1F
InChIInChI=1S/C21H22FN5OS/c1-25-20(17-9-5-6-10-18(17)22)23-24-21(25)29-15-19(28)27-13-11-26(12-14-27)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3
InChIKeyJFKWVDCAWYYQMU-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.06
Rot. Bonds5

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

2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 2996183) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID2996183
Molecular FormulaC21H22FN5OS
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC Name2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccccc1F
InChIInChI=1S/C21H22FN5OS/c1-25-20(17-9-5-6-10-18(17)22)23-24-21(25)29-15-19(28)27-13-11-26(12-14-27)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3
InChIKeyJFKWVDCAWYYQMU-UHFFFAOYSA-N
XLogP3.06
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7427219
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7427177
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 112800177
2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 16880217
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1332934
1-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 2536355
1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55901783
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 652132
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 17459323
1-(4-phenylpiperazin-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819769
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 1060982
1-(azepan-1-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2595778

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 2996183) is 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccccc1F.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is JFKWVDCAWYYQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5OS/c1-25-20(17-9-5-6-10-18(17)22)23-24-21(25)29-15-19(28)27-13-11-26(12-14-27)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3.
What are the key properties of 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 411.51 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2996183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).