1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C14H17N5O3S2 — CID 2124489

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C14H17N5O3S2/c20-13(10-23-14-15-11-16-17-14)18-6-8-19(9-7-18)24(21,22)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,15,16,17)
InChIKeyUEUIUJADGMSKLM-UHFFFAOYSA-N
MW367.46 g/mol
LogP0.43
Rot. Bonds5

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 2124489) has the molecular formula C14H17N5O3S2 and a molecular weight of 367.46 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID2124489
Molecular FormulaC14H17N5O3S2
Molecular Weight367.46 g/mol
Exact Mass367.08
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C14H17N5O3S2/c20-13(10-23-14-15-11-16-17-14)18-6-8-19(9-7-18)24(21,22)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,15,16,17)
InChIKeyUEUIUJADGMSKLM-UHFFFAOYSA-N
XLogP0.43
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 7531218
1-(4-benzylpiperidin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 8706744
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 2652588
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone
CID 35040072
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone
CID 55539083
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16620151
1-[4-(benzenesulfonyl)piperazin-1-yl]-3,3-dicyclopropylpropan-1-one
CID 48571952
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 5132162
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2126315
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one
CID 126793479

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 2124489) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is O=C(CSc1ncn[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is UEUIUJADGMSKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S2/c20-13(10-23-14-15-11-16-17-14)18-6-8-19(9-7-18)24(21,22)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,15,16,17).
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 367.46 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 2124489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).