[4-(2H-triazol-4-ylsulfonyl)piperazin-1-yl] 2,2-dimethylpropanoate

C11H19N5O4S — CID 175278595

IUPAC[4-(2H-triazol-4-ylsulfonyl)piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(S(=O)(=O)c2cn[nH]n2)CC1
InChIInChI=1S/C11H19N5O4S/c1-11(2,3)10(17)20-15-4-6-16(7-5-15)21(18,19)9-8-12-14-13-9/h8H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyHMUSKAHTKOABKD-UHFFFAOYSA-N
MW317.37 g/mol
LogP-0.38
Rot. Bonds3

About [4-(2H-triazol-4-ylsulfonyl)piperazin-1-yl] 2,2-dimethylpropanoate

[4-(2H-triazol-4-ylsulfonyl)piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 175278595) has the molecular formula C11H19N5O4S and a molecular weight of 317.37 g/mol. Its IUPAC name is [4-(2H-triazol-4-ylsulfonyl)piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(2H-triazol-4-ylsulfonyl)piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID175278595
Molecular FormulaC11H19N5O4S
Molecular Weight317.37 g/mol
Exact Mass317.12
IUPAC Name[4-(2H-triazol-4-ylsulfonyl)piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(S(=O)(=O)c2cn[nH]n2)CC1
InChIInChI=1S/C11H19N5O4S/c1-11(2,3)10(17)20-15-4-6-16(7-5-15)21(18,19)9-8-12-14-13-9/h8H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyHMUSKAHTKOABKD-UHFFFAOYSA-N
XLogP-0.38
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(2H-triazol-4-ylsulfonyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(2H-triazol-4-ylsulfonyl)piperazin-1-yl] 2,2-dimethylpropanoate (CID 175278595) is [4-(2H-triazol-4-ylsulfonyl)piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(2H-triazol-4-ylsulfonyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(2H-triazol-4-ylsulfonyl)piperazin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCN(S(=O)(=O)c2cn[nH]n2)CC1.
What is the InChIKey of [4-(2H-triazol-4-ylsulfonyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is HMUSKAHTKOABKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O4S/c1-11(2,3)10(17)20-15-4-6-16(7-5-15)21(18,19)9-8-12-14-13-9/h8H,4-7H2,1-3H3,(H,12,13,14).
What are the key properties of [4-(2H-triazol-4-ylsulfonyl)piperazin-1-yl] 2,2-dimethylpropanoate?
[4-(2H-triazol-4-ylsulfonyl)piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 317.37 g/mol, XLogP of -0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2H-triazol-4-ylsulfonyl)piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 175278595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).