2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone

C15H16ClF3N6O3S2 — CID 2429111

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESNn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nnc1C(F)(F)F
InChIInChI=1S/C15H16ClF3N6O3S2/c16-10-1-3-11(4-2-10)30(27,28)24-7-5-23(6-8-24)12(26)9-29-14-22-21-13(25(14)20)15(17,18)19/h1-4H,5-9,20H2
InChIKeyKVZUDLNNISQTHQ-UHFFFAOYSA-N
MW484.91 g/mol
LogP1.29
Rot. Bonds5

About 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 2429111) has the molecular formula C15H16ClF3N6O3S2 and a molecular weight of 484.91 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID2429111
Molecular FormulaC15H16ClF3N6O3S2
Molecular Weight484.91 g/mol
Exact Mass484.04
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESNn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nnc1C(F)(F)F
InChIInChI=1S/C15H16ClF3N6O3S2/c16-10-1-3-11(4-2-10)30(27,28)24-7-5-23(6-8-24)12(26)9-29-14-22-21-13(25(14)20)15(17,18)19/h1-4H,5-9,20H2
InChIKeyKVZUDLNNISQTHQ-UHFFFAOYSA-N
XLogP1.29
TPSA114.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.91
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 29246146
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4856923
2-amino-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265370
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2482735
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 37195200
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethanone
CID 16597358
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
CID 55648299
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 31715031
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16506603
2-(4-chlorophenyl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2632052
2-(4-chlorophenyl)sulfanyl-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18164606
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
CID 55997543

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 2429111) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone is Nn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nnc1C(F)(F)F.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is KVZUDLNNISQTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N6O3S2/c16-10-1-3-11(4-2-10)30(27,28)24-7-5-23(6-8-24)12(26)9-29-14-22-21-13(25(14)20)15(17,18)19/h1-4H,5-9,20H2.
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 484.91 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 2429111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).