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

C22H24FN5OS — CID 33016901

IUPAC1-(4-benzylpiperazin-1-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C22H24FN5OS/c1-26-21(18-7-9-19(23)10-8-18)24-25-22(26)30-16-20(29)28-13-11-27(12-14-28)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3
InChIKeyLAQZECUQYRZDNT-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.06
Rot. Bonds6

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

1-(4-benzylpiperazin-1-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 33016901) has the molecular formula C22H24FN5OS and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID33016901
Molecular FormulaC22H24FN5OS
Molecular Weight425.53 g/mol
Exact Mass425.17
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C22H24FN5OS/c1-26-21(18-7-9-19(23)10-8-18)24-25-22(26)30-16-20(29)28-13-11-27(12-14-28)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3
InChIKeyLAQZECUQYRZDNT-UHFFFAOYSA-N
XLogP3.06
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16518805
1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 16542346
1-(4-benzylpiperazin-1-yl)-2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1197911
1-(4-acetylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17450663
1-(4-benzhydrylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2979546
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7421158
1-(4-benzylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42742470
1-(azepan-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9262099
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
CID 24657388
(2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7895495
N-benzyl-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7421151
N-(1-benzylpiperidin-4-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 167761111

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 33016901) is 1-(4-benzylpiperazin-1-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cn1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is LAQZECUQYRZDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5OS/c1-26-21(18-7-9-19(23)10-8-18)24-25-22(26)30-16-20(29)28-13-11-27(12-14-28)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-benzylpiperazin-1-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 425.53 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 33016901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).