1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]triazole-4-carboxylic acid

C10H11BrN4O4S2 — CID 79997904

IUPAC1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]triazole-4-carboxylic acid
SMILESCc1cc(S(=O)(=O)NCCn2cc(C(=O)O)nn2)sc1Br
InChIInChI=1S/C10H11BrN4O4S2/c1-6-4-8(20-9(6)11)21(18,19)12-2-3-15-5-7(10(16)17)13-14-15/h4-5,12H,2-3H2,1H3,(H,16,17)
InChIKeyMPFHRRGOSGAACC-UHFFFAOYSA-N
MW395.26 g/mol
LogP1.09
Rot. Bonds6

About 1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]triazole-4-carboxylic acid

1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]triazole-4-carboxylic acid (PubChem CID 79997904) has the molecular formula C10H11BrN4O4S2 and a molecular weight of 395.26 g/mol. Its IUPAC name is 1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]triazole-4-carboxylic acid
PubChem CID79997904
Molecular FormulaC10H11BrN4O4S2
Molecular Weight395.26 g/mol
Exact Mass393.94
IUPAC Name1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]triazole-4-carboxylic acid
SMILESCc1cc(S(=O)(=O)NCCn2cc(C(=O)O)nn2)sc1Br
InChIInChI=1S/C10H11BrN4O4S2/c1-6-4-8(20-9(6)11)21(18,19)12-2-3-15-5-7(10(16)17)13-14-15/h4-5,12H,2-3H2,1H3,(H,16,17)
InChIKeyMPFHRRGOSGAACC-UHFFFAOYSA-N
XLogP1.09
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]triazole-4-carboxylic acid (CID 79997904) is 1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]triazole-4-carboxylic acid is Cc1cc(S(=O)(=O)NCCn2cc(C(=O)O)nn2)sc1Br.
What is the InChIKey of 1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]triazole-4-carboxylic acid?
The InChIKey is MPFHRRGOSGAACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4O4S2/c1-6-4-8(20-9(6)11)21(18,19)12-2-3-15-5-7(10(16)17)13-14-15/h4-5,12H,2-3H2,1H3,(H,16,17).
What are the key properties of 1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]triazole-4-carboxylic acid?
1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]triazole-4-carboxylic acid has a molecular weight of 395.26 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 79997904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).