1-(4-methylsulfonylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one

C10H17N5O3S — CID 47187150

IUPAC1-(4-methylsulfonylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CCN(S(C)(=O)=O)CC1)n1cncn1
InChIInChI=1S/C10H17N5O3S/c1-9(15-8-11-7-12-15)10(16)13-3-5-14(6-4-13)19(2,17)18/h7-9H,3-6H2,1-2H3
InChIKeyXQBNFHOYLQEEDE-UHFFFAOYSA-N
MW287.34 g/mol
LogP-1.06
Rot. Bonds3

About 1-(4-methylsulfonylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one

1-(4-methylsulfonylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 47187150) has the molecular formula C10H17N5O3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 1-(4-methylsulfonylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-methylsulfonylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID47187150
Molecular FormulaC10H17N5O3S
Molecular Weight287.34 g/mol
Exact Mass287.11
IUPAC Name1-(4-methylsulfonylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CCN(S(C)(=O)=O)CC1)n1cncn1
InChIInChI=1S/C10H17N5O3S/c1-9(15-8-11-7-12-15)10(16)13-3-5-14(6-4-13)19(2,17)18/h7-9H,3-6H2,1-2H3
InChIKeyXQBNFHOYLQEEDE-UHFFFAOYSA-N
XLogP-1.06
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 5-1.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-Propan-2-ylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 53500648
1-(4-Acetylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 53525550
1-(2,4-Dimethylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 71877432
1-(4-Propylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone
CID 57579803
N,N-diethyl-2-(1,2,4-triazol-1-yl)propanamide
CID 13036598
N,N-diethyl-4-[2-(1,2,4-triazol-1-yl)acetyl]piperazine-1-sulfonamide
CID 40140928
N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 43603166
N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 47036551
N-(1-methylsulfonylpiperidin-3-yl)-2-(1,2,4-triazol-1-yl)propanamide
CID 47937369
1-(4-Ethylsulfonylpiperazin-1-yl)-2-(tetrazol-1-yl)ethanone
CID 49600250
1-(ethylsulfonyl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperazine
CID 49618639
1-(4-Ethylsulfonylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 49618652

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one (CID 47187150) is 1-(4-methylsulfonylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-methylsulfonylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-(4-methylsulfonylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one is CC(C(=O)N1CCN(S(C)(=O)=O)CC1)n1cncn1.
What is the InChIKey of 1-(4-methylsulfonylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is XQBNFHOYLQEEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3S/c1-9(15-8-11-7-12-15)10(16)13-3-5-14(6-4-13)19(2,17)18/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-(4-methylsulfonylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
1-(4-methylsulfonylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 287.34 g/mol, XLogP of -1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 47187150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).