5-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]oxolane-2-carboxylic acid

C9H13BrN4O5S — CID 106466043

IUPAC5-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]oxolane-2-carboxylic acid
SMILESCn1nnc(Br)c1S(=O)(=O)NCC1CCC(C(=O)O)O1
InChIInChI=1S/C9H13BrN4O5S/c1-14-8(7(10)12-13-14)20(17,18)11-4-5-2-3-6(19-5)9(15)16/h5-6,11H,2-4H2,1H3,(H,15,16)
InChIKeyWRNHYVNYQCSBJS-UHFFFAOYSA-N
MW369.20 g/mol
LogP-0.51
Rot. Bonds5

About 5-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]oxolane-2-carboxylic acid

5-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]oxolane-2-carboxylic acid (PubChem CID 106466043) has the molecular formula C9H13BrN4O5S and a molecular weight of 369.20 g/mol. Its IUPAC name is 5-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]oxolane-2-carboxylic acid
PubChem CID106466043
Molecular FormulaC9H13BrN4O5S
Molecular Weight369.20 g/mol
Exact Mass367.98
IUPAC Name5-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]oxolane-2-carboxylic acid
SMILESCn1nnc(Br)c1S(=O)(=O)NCC1CCC(C(=O)O)O1
InChIInChI=1S/C9H13BrN4O5S/c1-14-8(7(10)12-13-14)20(17,18)11-4-5-2-3-6(19-5)9(15)16/h5-6,11H,2-4H2,1H3,(H,15,16)
InChIKeyWRNHYVNYQCSBJS-UHFFFAOYSA-N
XLogP-0.51
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]oxolane-2-carboxylic acid (CID 106466043) is 5-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]oxolane-2-carboxylic acid is Cn1nnc(Br)c1S(=O)(=O)NCC1CCC(C(=O)O)O1.
What is the InChIKey of 5-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]oxolane-2-carboxylic acid?
The InChIKey is WRNHYVNYQCSBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O5S/c1-14-8(7(10)12-13-14)20(17,18)11-4-5-2-3-6(19-5)9(15)16/h5-6,11H,2-4H2,1H3,(H,15,16).
What are the key properties of 5-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]oxolane-2-carboxylic acid?
5-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]oxolane-2-carboxylic acid has a molecular weight of 369.20 g/mol, XLogP of -0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 106466043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).