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

C17H23N5O3S — CID 6484312

IUPAC1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3cncn3)CC2)cc1C
InChIInChI=1S/C17H23N5O3S/c1-14-3-4-16(11-15(14)2)26(24,25)22-9-7-20(8-10-22)17(23)5-6-21-13-18-12-19-21/h3-4,11-13H,5-10H2,1-2H3
InChIKeyQUFNLZLLOUOZER-UHFFFAOYSA-N
MW377.47 g/mol
LogP0.82
Rot. Bonds5

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

1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 6484312) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID6484312
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3cncn3)CC2)cc1C
InChIInChI=1S/C17H23N5O3S/c1-14-3-4-16(11-15(14)2)26(24,25)22-9-7-20(8-10-22)17(23)5-6-21-13-18-12-19-21/h3-4,11-13H,5-10H2,1-2H3
InChIKeyQUFNLZLLOUOZER-UHFFFAOYSA-N
XLogP0.82
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 ≤ 50.82
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)propan-1-one?
The IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 6484312) is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3cncn3)CC2)cc1C.
What is the InChIKey of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is QUFNLZLLOUOZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-14-3-4-16(11-15(14)2)26(24,25)22-9-7-20(8-10-22)17(23)5-6-21-13-18-12-19-21/h3-4,11-13H,5-10H2,1-2H3.
What are the key properties of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 377.47 g/mol, XLogP of 0.82, 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)propan-1-one is sourced from PubChem (CID 6484312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).