2-[2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]ethoxy]acetic acid

C7H11BrN4O5S — CID 106466029

IUPAC2-[2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]ethoxy]acetic acid
SMILESCn1nnc(Br)c1S(=O)(=O)NCCOCC(=O)O
InChIInChI=1S/C7H11BrN4O5S/c1-12-7(6(8)10-11-12)18(15,16)9-2-3-17-4-5(13)14/h9H,2-4H2,1H3,(H,13,14)
InChIKeyGJHIZRKADYZEOO-UHFFFAOYSA-N
MW343.16 g/mol
LogP-1.04
Rot. Bonds7

About 2-[2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]ethoxy]acetic acid

2-[2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]ethoxy]acetic acid (PubChem CID 106466029) has the molecular formula C7H11BrN4O5S and a molecular weight of 343.16 g/mol. Its IUPAC name is 2-[2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]ethoxy]acetic acid
PubChem CID106466029
Molecular FormulaC7H11BrN4O5S
Molecular Weight343.16 g/mol
Exact Mass341.96
IUPAC Name2-[2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]ethoxy]acetic acid
SMILESCn1nnc(Br)c1S(=O)(=O)NCCOCC(=O)O
InChIInChI=1S/C7H11BrN4O5S/c1-12-7(6(8)10-11-12)18(15,16)9-2-3-17-4-5(13)14/h9H,2-4H2,1H3,(H,13,14)
InChIKeyGJHIZRKADYZEOO-UHFFFAOYSA-N
XLogP-1.04
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]ethoxy]acetic acid (CID 106466029) is 2-[2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]ethoxy]acetic acid is Cn1nnc(Br)c1S(=O)(=O)NCCOCC(=O)O.
What is the InChIKey of 2-[2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]ethoxy]acetic acid?
The InChIKey is GJHIZRKADYZEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN4O5S/c1-12-7(6(8)10-11-12)18(15,16)9-2-3-17-4-5(13)14/h9H,2-4H2,1H3,(H,13,14).
What are the key properties of 2-[2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]ethoxy]acetic acid?
2-[2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]ethoxy]acetic acid has a molecular weight of 343.16 g/mol, XLogP of -1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]ethoxy]acetic acid is sourced from PubChem (CID 106466029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).