2-(3-amino-1,2,4-triazol-1-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone

C11H20N6O3S — CID 61108807

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone
SMILESCCCS(=O)(=O)N1CCN(C(=O)Cn2cnc(N)n2)CC1
InChIInChI=1S/C11H20N6O3S/c1-2-7-21(19,20)17-5-3-15(4-6-17)10(18)8-16-9-13-11(12)14-16/h9H,2-8H2,1H3,(H2,12,14)
InChIKeyJUVMCIJWDKDWCF-UHFFFAOYSA-N
MW316.39 g/mol
LogP-1.26
Rot. Bonds5

About 2-(3-amino-1,2,4-triazol-1-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone

2-(3-amino-1,2,4-triazol-1-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone (PubChem CID 61108807) has the molecular formula C11H20N6O3S and a molecular weight of 316.39 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone
PubChem CID61108807
Molecular FormulaC11H20N6O3S
Molecular Weight316.39 g/mol
Exact Mass316.13
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone
SMILESCCCS(=O)(=O)N1CCN(C(=O)Cn2cnc(N)n2)CC1
InChIInChI=1S/C11H20N6O3S/c1-2-7-21(19,20)17-5-3-15(4-6-17)10(18)8-16-9-13-11(12)14-16/h9H,2-8H2,1H3,(H2,12,14)
InChIKeyJUVMCIJWDKDWCF-UHFFFAOYSA-N
XLogP-1.26
TPSA114.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 5-1.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-diethyl-4-[2-(1,2,4-triazol-1-yl)acetyl]piperazine-1-sulfonamide
CID 40140928
1-(4-Methylsulfonylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 47187150
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
2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(methanesulfonamido)ethyl]acetamide
CID 54901713
1-(4-Acetylpiperazin-1-yl)-2-(3-amino-1,2,4-triazol-1-yl)ethanone
CID 54901753
2-(3-Amino-1,2,4-triazol-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 54902133
2-(3-Amino-1,2,4-triazol-1-yl)-1-(4-propylpiperazin-1-yl)ethanone
CID 61015580
2-(3-amino-1,2,4-triazol-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 61015789
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 61015791
2-(3-amino-1,2,4-triazol-1-yl)-N-(2-methylsulfonylethyl)acetamide
CID 61016534

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone (CID 61108807) is 2-(3-amino-1,2,4-triazol-1-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone is CCCS(=O)(=O)N1CCN(C(=O)Cn2cnc(N)n2)CC1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is JUVMCIJWDKDWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N6O3S/c1-2-7-21(19,20)17-5-3-15(4-6-17)10(18)8-16-9-13-11(12)14-16/h9H,2-8H2,1H3,(H2,12,14).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone?
2-(3-amino-1,2,4-triazol-1-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 316.39 g/mol, XLogP of -1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 61108807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).