1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid

C11H13BrN4O2S — CID 54982492

IUPAC1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid
SMILESCN(CCn1cc(C(=O)O)nn1)Cc1csc(Br)c1
InChIInChI=1S/C11H13BrN4O2S/c1-15(5-8-4-10(12)19-7-8)2-3-16-6-9(11(17)18)13-14-16/h4,6-7H,2-3,5H2,1H3,(H,17,18)
InChIKeyDOOZQJAFMGHQDW-UHFFFAOYSA-N
MW345.22 g/mol
LogP1.93
Rot. Bonds6

About 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid

1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid (PubChem CID 54982492) has the molecular formula C11H13BrN4O2S and a molecular weight of 345.22 g/mol. Its IUPAC name is 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid
PubChem CID54982492
Molecular FormulaC11H13BrN4O2S
Molecular Weight345.22 g/mol
Exact Mass343.99
IUPAC Name1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid
SMILESCN(CCn1cc(C(=O)O)nn1)Cc1csc(Br)c1
InChIInChI=1S/C11H13BrN4O2S/c1-15(5-8-4-10(12)19-7-8)2-3-16-6-9(11(17)18)13-14-16/h4,6-7H,2-3,5H2,1H3,(H,17,18)
InChIKeyDOOZQJAFMGHQDW-UHFFFAOYSA-N
XLogP1.93
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid (CID 54982492) is 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid is CN(CCn1cc(C(=O)O)nn1)Cc1csc(Br)c1.
What is the InChIKey of 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid?
The InChIKey is DOOZQJAFMGHQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2S/c1-15(5-8-4-10(12)19-7-8)2-3-16-6-9(11(17)18)13-14-16/h4,6-7H,2-3,5H2,1H3,(H,17,18).
What are the key properties of 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid?
1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid has a molecular weight of 345.22 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 54982492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).