2-methyl-3-(1,2,4-triazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one

C19H27N5O3S — CID 6499857

IUPAC2-methyl-3-(1,2,4-triazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C(C)Cn3cncn3)CC2)c(C)c1
InChIInChI=1S/C19H27N5O3S/c1-14-9-15(2)18(16(3)10-14)28(26,27)24-7-5-22(6-8-24)19(25)17(4)11-23-13-20-12-21-23/h9-10,12-13,17H,5-8,11H2,1-4H3
InChIKeyWDGGNPLCUXOREK-UHFFFAOYSA-N
MW405.52 g/mol
LogP1.37
Rot. Bonds5

About 2-methyl-3-(1,2,4-triazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one

2-methyl-3-(1,2,4-triazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 6499857) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-methyl-3-(1,2,4-triazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-3-(1,2,4-triazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID6499857
Molecular FormulaC19H27N5O3S
Molecular Weight405.52 g/mol
Exact Mass405.18
IUPAC Name2-methyl-3-(1,2,4-triazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C(C)Cn3cncn3)CC2)c(C)c1
InChIInChI=1S/C19H27N5O3S/c1-14-9-15(2)18(16(3)10-14)28(26,27)24-7-5-22(6-8-24)19(25)17(4)11-23-13-20-12-21-23/h9-10,12-13,17H,5-8,11H2,1-4H3
InChIKeyWDGGNPLCUXOREK-UHFFFAOYSA-N
XLogP1.37
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1,2,4-triazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-3-(1,2,4-triazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 6499857) is 2-methyl-3-(1,2,4-triazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-3-(1,2,4-triazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-3-(1,2,4-triazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one is Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C(C)Cn3cncn3)CC2)c(C)c1.
What is the InChIKey of 2-methyl-3-(1,2,4-triazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is WDGGNPLCUXOREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3S/c1-14-9-15(2)18(16(3)10-14)28(26,27)24-7-5-22(6-8-24)19(25)17(4)11-23-13-20-12-21-23/h9-10,12-13,17H,5-8,11H2,1-4H3.
What are the key properties of 2-methyl-3-(1,2,4-triazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
2-methyl-3-(1,2,4-triazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 405.52 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1,2,4-triazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 6499857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).