2-[4-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]triazol-1-yl]acetic acid

C11H11BrN4O3S — CID 66289596

IUPAC2-[4-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]triazol-1-yl]acetic acid
SMILESCN(Cc1csc(Br)c1)C(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C11H11BrN4O3S/c1-15(3-7-2-9(12)20-6-7)11(19)8-4-16(14-13-8)5-10(17)18/h2,4,6H,3,5H2,1H3,(H,17,18)
InChIKeyZNYIBBGFDVFQPX-UHFFFAOYSA-N
MW359.21 g/mol
LogP1.46
Rot. Bonds5

About 2-[4-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]triazol-1-yl]acetic acid

2-[4-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]triazol-1-yl]acetic acid (PubChem CID 66289596) has the molecular formula C11H11BrN4O3S and a molecular weight of 359.21 g/mol. Its IUPAC name is 2-[4-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]triazol-1-yl]acetic acid
PubChem CID66289596
Molecular FormulaC11H11BrN4O3S
Molecular Weight359.21 g/mol
Exact Mass357.97
IUPAC Name2-[4-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]triazol-1-yl]acetic acid
SMILESCN(Cc1csc(Br)c1)C(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C11H11BrN4O3S/c1-15(3-7-2-9(12)20-6-7)11(19)8-4-16(14-13-8)5-10(17)18/h2,4,6H,3,5H2,1H3,(H,17,18)
InChIKeyZNYIBBGFDVFQPX-UHFFFAOYSA-N
XLogP1.46
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]triazol-1-yl]acetic acid (CID 66289596) is 2-[4-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]triazol-1-yl]acetic acid is CN(Cc1csc(Br)c1)C(=O)c1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]triazol-1-yl]acetic acid?
The InChIKey is ZNYIBBGFDVFQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O3S/c1-15(3-7-2-9(12)20-6-7)11(19)8-4-16(14-13-8)5-10(17)18/h2,4,6H,3,5H2,1H3,(H,17,18).
What are the key properties of 2-[4-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]triazol-1-yl]acetic acid?
2-[4-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]triazol-1-yl]acetic acid has a molecular weight of 359.21 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 66289596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).