1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one

C17H23N5O3S — CID 6489218

IUPAC1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)n3cncn3)CC2)cc1
InChIInChI=1S/C17H23N5O3S/c1-14-3-5-16(6-4-14)26(24,25)21-9-7-20(8-10-21)17(23)11-15(2)22-13-18-12-19-22/h3-6,12-13,15H,7-11H2,1-2H3
InChIKeyDQNSGCCPMMSFQH-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.07
Rot. Bonds5

About 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one

1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 6489218) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID6489218
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)n3cncn3)CC2)cc1
InChIInChI=1S/C17H23N5O3S/c1-14-3-5-16(6-4-14)26(24,25)21-9-7-20(8-10-21)17(23)11-15(2)22-13-18-12-19-22/h3-6,12-13,15H,7-11H2,1-2H3
InChIKeyDQNSGCCPMMSFQH-UHFFFAOYSA-N
XLogP1.07
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one with MolForge

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Related Compounds

(3R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
CID 7335538
(2S)-2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 7445057
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
3-methylbutyl-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]azanium
CID 7407226
2-amino-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119265301
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one
CID 16958294
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
(3S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 40840982
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone
CID 55821892
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one (CID 6489218) is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)n3cncn3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is DQNSGCCPMMSFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-14-3-5-16(6-4-14)26(24,25)21-9-7-20(8-10-21)17(23)11-15(2)22-13-18-12-19-22/h3-6,12-13,15H,7-11H2,1-2H3.
What are the key properties of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one?
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 377.47 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 6489218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).