(4-ethylsulfonylpiperazin-1-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone

C15H19N5O3S — CID 146083479

IUPAC(4-ethylsulfonylpiperazin-1-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)c2ccc(-n3cnnc3)cc2)CC1
InChIInChI=1S/C15H19N5O3S/c1-2-24(22,23)20-9-7-18(8-10-20)15(21)13-3-5-14(6-4-13)19-11-16-17-12-19/h3-6,11-12H,2,7-10H2,1H3
InChIKeySXHJYDRCMRWPEQ-UHFFFAOYSA-N
MW349.42 g/mol
LogP0.37
Rot. Bonds4

About (4-ethylsulfonylpiperazin-1-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone

(4-ethylsulfonylpiperazin-1-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 146083479) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is (4-ethylsulfonylpiperazin-1-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name(4-ethylsulfonylpiperazin-1-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID146083479
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Name(4-ethylsulfonylpiperazin-1-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)c2ccc(-n3cnnc3)cc2)CC1
InChIInChI=1S/C15H19N5O3S/c1-2-24(22,23)20-9-7-18(8-10-20)15(21)13-3-5-14(6-4-13)19-11-16-17-12-19/h3-6,11-12H,2,7-10H2,1H3
InChIKeySXHJYDRCMRWPEQ-UHFFFAOYSA-N
XLogP0.37
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-ethylsulfonyl-1,4-diazepan-1-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 110810041
(4-ethylsulfonylpiperazin-1-yl)-(4-fluorophenyl)methanone;oxalic acid
CID 171154784
(4-propylphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 47886259
(4-chlorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 777474
(4-methylsulfonylpiperazin-1-yl)-[4-(tetrazol-1-yl)phenyl]methanone
CID 28935289
(4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone
CID 108570193
[(3S)-3-methylpiperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 124693440
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 70708291
4-phenyl-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidine-4-carboxylic acid
CID 71065837
(4-fluorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone;oxalic acid
CID 171154802
(4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804828
[4-(bromomethylsulfonyl)piperazin-1-yl]-phenylmethanone
CID 83093371

Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfonylpiperazin-1-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of (4-ethylsulfonylpiperazin-1-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone (CID 146083479) is (4-ethylsulfonylpiperazin-1-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for (4-ethylsulfonylpiperazin-1-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for (4-ethylsulfonylpiperazin-1-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone is CCS(=O)(=O)N1CCN(C(=O)c2ccc(-n3cnnc3)cc2)CC1.
What is the InChIKey of (4-ethylsulfonylpiperazin-1-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is SXHJYDRCMRWPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-2-24(22,23)20-9-7-18(8-10-20)15(21)13-3-5-14(6-4-13)19-11-16-17-12-19/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of (4-ethylsulfonylpiperazin-1-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
(4-ethylsulfonylpiperazin-1-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 349.42 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfonylpiperazin-1-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 146083479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).