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

C6H9BrN4O5S — CID 106465987

IUPAC3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid
SMILESCn1nnc(Br)c1S(=O)(=O)NCC(O)C(=O)O
InChIInChI=1S/C6H9BrN4O5S/c1-11-5(4(7)9-10-11)17(15,16)8-2-3(12)6(13)14/h3,8,12H,2H2,1H3,(H,13,14)
InChIKeySGHOIPZQIXBMDI-UHFFFAOYSA-N
MW329.13 g/mol
LogP-1.70
Rot. Bonds5

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

3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid (PubChem CID 106465987) has the molecular formula C6H9BrN4O5S and a molecular weight of 329.13 g/mol. Its IUPAC name is 3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid
PubChem CID106465987
Molecular FormulaC6H9BrN4O5S
Molecular Weight329.13 g/mol
Exact Mass327.95
IUPAC Name3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid
SMILESCn1nnc(Br)c1S(=O)(=O)NCC(O)C(=O)O
InChIInChI=1S/C6H9BrN4O5S/c1-11-5(4(7)9-10-11)17(15,16)8-2-3(12)6(13)14/h3,8,12H,2H2,1H3,(H,13,14)
InChIKeySGHOIPZQIXBMDI-UHFFFAOYSA-N
XLogP-1.70
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid (CID 106465987) is 3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid is Cn1nnc(Br)c1S(=O)(=O)NCC(O)C(=O)O.
What is the InChIKey of 3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid?
The InChIKey is SGHOIPZQIXBMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN4O5S/c1-11-5(4(7)9-10-11)17(15,16)8-2-3(12)6(13)14/h3,8,12H,2H2,1H3,(H,13,14).
What are the key properties of 3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid?
3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid has a molecular weight of 329.13 g/mol, XLogP of -1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 106465987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).