2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone

C18H22F3N5O3S2 — CID 24543671

IUPAC2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCCCc1n[nH]c(=S)n1CC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H22F3N5O3S2/c1-2-3-15-22-23-17(30)26(15)12-16(27)24-8-10-25(11-9-24)31(28,29)14-6-4-13(5-7-14)18(19,20)21/h4-7H,2-3,8-12H2,1H3,(H,23,30)
InChIKeySONUXYSSDBALSV-UHFFFAOYSA-N
MW477.53 g/mol
LogP2.45
Rot. Bonds6

About 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone

2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone (PubChem CID 24543671) has the molecular formula C18H22F3N5O3S2 and a molecular weight of 477.53 g/mol. Its IUPAC name is 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
PubChem CID24543671
Molecular FormulaC18H22F3N5O3S2
Molecular Weight477.53 g/mol
Exact Mass477.11
IUPAC Name2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCCCc1n[nH]c(=S)n1CC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H22F3N5O3S2/c1-2-3-15-22-23-17(30)26(15)12-16(27)24-8-10-25(11-9-24)31(28,29)14-6-4-13(5-7-14)18(19,20)21/h4-7H,2-3,8-12H2,1H3,(H,23,30)
InChIKeySONUXYSSDBALSV-UHFFFAOYSA-N
XLogP2.45
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone
CID 36608532
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 18280370
ethyl 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate
CID 167836163
2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 55699558
2-(2,6-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 26181706
2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 24543647
(4-ethylphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181741
3-(3,5-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 26927791
1-[3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 55884363
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid
CID 4962445
2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337932
4-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337887

Frequently Asked Questions

What is the IUPAC name of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone (CID 24543671) is 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone is CCCc1n[nH]c(=S)n1CC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The InChIKey is SONUXYSSDBALSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O3S2/c1-2-3-15-22-23-17(30)26(15)12-16(27)24-8-10-25(11-9-24)31(28,29)14-6-4-13(5-7-14)18(19,20)21/h4-7H,2-3,8-12H2,1H3,(H,23,30).
What are the key properties of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone has a molecular weight of 477.53 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 24543671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).