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

C21H21ClFN5OS — CID 34869362

IUPAC2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CSc1nncn1-c1cccc(Cl)c1)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C21H21ClFN5OS/c22-17-5-3-6-18(12-17)28-15-24-25-21(28)30-14-20(29)27-10-8-26(9-11-27)13-16-4-1-2-7-19(16)23/h1-7,12,15H,8-11,13-14H2
InChIKeyUCSVMQYCQHNRIU-UHFFFAOYSA-N
MW445.95 g/mol
LogP3.50
Rot. Bonds6

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

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 34869362) has the molecular formula C21H21ClFN5OS and a molecular weight of 445.95 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID34869362
Molecular FormulaC21H21ClFN5OS
Molecular Weight445.95 g/mol
Exact Mass445.11
IUPAC Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CSc1nncn1-c1cccc(Cl)c1)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C21H21ClFN5OS/c22-17-5-3-6-18(12-17)28-15-24-25-21(28)30-14-20(29)27-10-8-26(9-11-27)13-16-4-1-2-7-19(16)23/h1-7,12,15H,8-11,13-14H2
InChIKeyUCSVMQYCQHNRIU-UHFFFAOYSA-N
XLogP3.50
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 39191582
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 112795746
1-(4-phenylpiperazin-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819769
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46417335
4-(3-chlorophenyl)-3-[(2,5-difluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 112842698
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42124147
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 30701751
1-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 49070629
4-(3-chlorophenyl)-3-(2-chloroprop-2-enylsulfanyl)-1,2,4-triazole
CID 47096049
2-(4-chlorophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 113074065
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]ethanone
CID 46479973
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 27955077

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone (CID 34869362) is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone is O=C(CSc1nncn1-c1cccc(Cl)c1)N1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is UCSVMQYCQHNRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5OS/c22-17-5-3-6-18(12-17)28-15-24-25-21(28)30-14-20(29)27-10-8-26(9-11-27)13-16-4-1-2-7-19(16)23/h1-7,12,15H,8-11,13-14H2.
What are the key properties of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone?
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 445.95 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 34869362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).