3-(benzenesulfonyl)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propan-1-one

C16H21N5O3S — CID 90647700

IUPAC3-(benzenesulfonyl)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCN(Cc2ncn[nH]2)CC1
InChIInChI=1S/C16H21N5O3S/c22-16(6-11-25(23,24)14-4-2-1-3-5-14)21-9-7-20(8-10-21)12-15-17-13-18-19-15/h1-5,13H,6-12H2,(H,17,18,19)
InChIKeyIWHHYAGCFMVDID-UHFFFAOYSA-N
MW363.44 g/mol
LogP0.31
Rot. Bonds6

About 3-(benzenesulfonyl)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propan-1-one (PubChem CID 90647700) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propan-1-one
PubChem CID90647700
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name3-(benzenesulfonyl)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCN(Cc2ncn[nH]2)CC1
InChIInChI=1S/C16H21N5O3S/c22-16(6-11-25(23,24)14-4-2-1-3-5-14)21-9-7-20(8-10-21)12-15-17-13-18-19-15/h1-5,13H,6-12H2,(H,17,18,19)
InChIKeyIWHHYAGCFMVDID-UHFFFAOYSA-N
XLogP0.31
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 17310128
1-(4-acetylpiperazin-1-yl)-3-(benzenesulfonyl)propan-1-one
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3-(benzenesulfonyl)-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
CID 90533828
3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
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1-[3-(benzenesulfonyl)propanoyl]-1,4-diazepan-5-one
CID 62045405
3-(benzenesulfonyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 91631506
3-(benzenesulfonyl)-1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]propan-1-one
CID 90508846
3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 80702618
3-(4-fluorophenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 7177743
[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 77085773
3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
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1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propan-1-one (CID 90647700) is 3-(benzenesulfonyl)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CCN(Cc2ncn[nH]2)CC1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propan-1-one?
The InChIKey is IWHHYAGCFMVDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c22-16(6-11-25(23,24)14-4-2-1-3-5-14)21-9-7-20(8-10-21)12-15-17-13-18-19-15/h1-5,13H,6-12H2,(H,17,18,19).
What are the key properties of 3-(benzenesulfonyl)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propan-1-one?
3-(benzenesulfonyl)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propan-1-one has a molecular weight of 363.44 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 90647700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).