1-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid

C10H9BrN4O3S — CID 66289559

IUPAC1-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)NCc1ccc(Br)s1
InChIInChI=1S/C10H9BrN4O3S/c11-8-2-1-6(19-8)3-12-9(16)5-15-4-7(10(17)18)13-14-15/h1-2,4H,3,5H2,(H,12,16)(H,17,18)
InChIKeyQMNFXESHQHEWJV-UHFFFAOYSA-N
MW345.18 g/mol
LogP1.12
Rot. Bonds5

About 1-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 66289559) has the molecular formula C10H9BrN4O3S and a molecular weight of 345.18 g/mol. Its IUPAC name is 1-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID66289559
Molecular FormulaC10H9BrN4O3S
Molecular Weight345.18 g/mol
Exact Mass343.96
IUPAC Name1-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)NCc1ccc(Br)s1
InChIInChI=1S/C10H9BrN4O3S/c11-8-2-1-6(19-8)3-12-9(16)5-15-4-7(10(17)18)13-14-15/h1-2,4H,3,5H2,(H,12,16)(H,17,18)
InChIKeyQMNFXESHQHEWJV-UHFFFAOYSA-N
XLogP1.12
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid (CID 66289559) is 1-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)nn1)NCc1ccc(Br)s1.
What is the InChIKey of 1-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is QMNFXESHQHEWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O3S/c11-8-2-1-6(19-8)3-12-9(16)5-15-4-7(10(17)18)13-14-15/h1-2,4H,3,5H2,(H,12,16)(H,17,18).
What are the key properties of 1-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 345.18 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66289559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).