2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

C17H20FN5O3S2 — CID 18277759

IUPAC2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CSc1n[nH]c(C2CC2)n1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H20FN5O3S2/c18-13-3-5-14(6-4-13)28(25,26)23-9-7-22(8-10-23)15(24)11-27-17-19-16(20-21-17)12-1-2-12/h3-6,12H,1-2,7-11H2,(H,19,20,21)
InChIKeyQHMDWECXVYMEND-UHFFFAOYSA-N
MW425.51 g/mol
LogP1.45
Rot. Bonds6

About 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 18277759) has the molecular formula C17H20FN5O3S2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID18277759
Molecular FormulaC17H20FN5O3S2
Molecular Weight425.51 g/mol
Exact Mass425.10
IUPAC Name2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CSc1n[nH]c(C2CC2)n1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H20FN5O3S2/c18-13-3-5-14(6-4-13)28(25,26)23-9-7-22(8-10-23)15(24)11-27-17-19-16(20-21-17)12-1-2-12/h3-6,12H,1-2,7-11H2,(H,19,20,21)
InChIKeyQHMDWECXVYMEND-UHFFFAOYSA-N
XLogP1.45
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 18204081
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16620151
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24602109
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 18144174
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
CID 16587893
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 55527349
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 31794014
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 16604417
2-(3,4-difluorophenyl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 31794123
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate
CID 55403182
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4841070
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119678798

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 18277759) is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is O=C(CSc1n[nH]c(C2CC2)n1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is QHMDWECXVYMEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O3S2/c18-13-3-5-14(6-4-13)28(25,26)23-9-7-22(8-10-23)15(24)11-27-17-19-16(20-21-17)12-1-2-12/h3-6,12H,1-2,7-11H2,(H,19,20,21).
What are the key properties of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 425.51 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 18277759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).