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

C9H8BrN3O2S — CID 107461850

IUPAC2-[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2csc(Br)c2)nn1
InChIInChI=1S/C9H8BrN3O2S/c10-8-1-6(5-16-8)3-13-4-7(11-12-13)2-9(14)15/h1,4-5H,2-3H2,(H,14,15)
InChIKeyYXARONMIZOMMMV-UHFFFAOYSA-N
MW302.15 g/mol
LogP1.78
Rot. Bonds4

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

2-[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]acetic acid (PubChem CID 107461850) has the molecular formula C9H8BrN3O2S and a molecular weight of 302.15 g/mol. Its IUPAC name is 2-[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]acetic acid
PubChem CID107461850
Molecular FormulaC9H8BrN3O2S
Molecular Weight302.15 g/mol
Exact Mass300.95
IUPAC Name2-[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2csc(Br)c2)nn1
InChIInChI=1S/C9H8BrN3O2S/c10-8-1-6(5-16-8)3-13-4-7(11-12-13)2-9(14)15/h1,4-5H,2-3H2,(H,14,15)
InChIKeyYXARONMIZOMMMV-UHFFFAOYSA-N
XLogP1.78
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]acetic acid (CID 107461850) is 2-[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]acetic acid is O=C(O)Cc1cn(Cc2csc(Br)c2)nn1.
What is the InChIKey of 2-[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]acetic acid?
The InChIKey is YXARONMIZOMMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O2S/c10-8-1-6(5-16-8)3-13-4-7(11-12-13)2-9(14)15/h1,4-5H,2-3H2,(H,14,15).
What are the key properties of 2-[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]acetic acid?
2-[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]acetic acid has a molecular weight of 302.15 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 107461850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).