2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C27H27FN6O2S — CID 23971306

IUPAC2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCCOc1ccc(-n2c(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C27H27FN6O2S/c1-2-36-24-11-9-23(10-12-24)34-26(20-4-3-13-29-18-20)30-31-27(34)37-19-25(35)33-16-14-32(15-17-33)22-7-5-21(28)6-8-22/h3-13,18H,2,14-17,19H2,1H3
InChIKeyICVFEMHLAFSOMS-UHFFFAOYSA-N
MW518.62 g/mol
LogP4.31
Rot. Bonds8

About 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 23971306) has the molecular formula C27H27FN6O2S and a molecular weight of 518.62 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID23971306
Molecular FormulaC27H27FN6O2S
Molecular Weight518.62 g/mol
Exact Mass518.19
IUPAC Name2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCCOc1ccc(-n2c(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C27H27FN6O2S/c1-2-36-24-11-9-23(10-12-24)34-26(20-4-3-13-29-18-20)30-31-27(34)37-19-25(35)33-16-14-32(15-17-33)22-7-5-21(28)6-8-22/h3-13,18H,2,14-17,19H2,1H3
InChIKeyICVFEMHLAFSOMS-UHFFFAOYSA-N
XLogP4.31
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2999569
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112775182
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 23742359
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23971426
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 16637142
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1005797
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 23887372
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1394369
3-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 99156678
3-[5-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 3586475
1-(4-benzylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23831181
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 23859566

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 23971306) is 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is CCOc1ccc(-n2c(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nnc2-c2cccnc2)cc1.
What is the InChIKey of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is ICVFEMHLAFSOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O2S/c1-2-36-24-11-9-23(10-12-24)34-26(20-4-3-13-29-18-20)30-31-27(34)37-19-25(35)33-16-14-32(15-17-33)22-7-5-21(28)6-8-22/h3-13,18H,2,14-17,19H2,1H3.
What are the key properties of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 518.62 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 23971306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).