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

C17H23N5O3S — CID 6499858

IUPAC2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)Cn3cncn3)CC2)cc1
InChIInChI=1S/C17H23N5O3S/c1-14-3-5-16(6-4-14)26(24,25)22-9-7-20(8-10-22)17(23)15(2)11-21-13-18-12-19-21/h3-6,12-13,15H,7-11H2,1-2H3
InChIKeyXBTAZILNJNEQIX-UHFFFAOYSA-N
MW377.47 g/mol
LogP0.76
Rot. Bonds5

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

2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 6499858) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID6499858
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)Cn3cncn3)CC2)cc1
InChIInChI=1S/C17H23N5O3S/c1-14-3-5-16(6-4-14)26(24,25)22-9-7-20(8-10-22)17(23)15(2)11-21-13-18-12-19-21/h3-6,12-13,15H,7-11H2,1-2H3
InChIKeyXBTAZILNJNEQIX-UHFFFAOYSA-N
XLogP0.76
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 ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 6499858) is 2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)Cn3cncn3)CC2)cc1.
What is the InChIKey of 2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is XBTAZILNJNEQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-14-3-5-16(6-4-14)26(24,25)22-9-7-20(8-10-22)17(23)15(2)11-21-13-18-12-19-21/h3-6,12-13,15H,7-11H2,1-2H3.
What are the key properties of 2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 377.47 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 6499858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).