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

C18H25N5O3S — CID 6489217

IUPAC1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)n3cncn3)CC2)cc1C
InChIInChI=1S/C18H25N5O3S/c1-14-4-5-17(10-15(14)2)27(25,26)22-8-6-21(7-9-22)18(24)11-16(3)23-13-19-12-20-23/h4-5,10,12-13,16H,6-9,11H2,1-3H3
InChIKeyVUCQKRJVSPHODJ-UHFFFAOYSA-N
MW391.50 g/mol
LogP1.38
Rot. Bonds5

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

1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 6489217) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID6489217
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)n3cncn3)CC2)cc1C
InChIInChI=1S/C18H25N5O3S/c1-14-4-5-17(10-15(14)2)27(25,26)22-8-6-21(7-9-22)18(24)11-16(3)23-13-19-12-20-23/h4-5,10,12-13,16H,6-9,11H2,1-3H3
InChIKeyVUCQKRJVSPHODJ-UHFFFAOYSA-N
XLogP1.38
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one (CID 6489217) is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-(3,4-dimethylphenyl)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)cc1C.
What is the InChIKey of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is VUCQKRJVSPHODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-14-4-5-17(10-15(14)2)27(25,26)22-8-6-21(7-9-22)18(24)11-16(3)23-13-19-12-20-23/h4-5,10,12-13,16H,6-9,11H2,1-3H3.
What are the key properties of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one?
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 391.50 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 6489217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).