[1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methanamine

C8H9BrN4S — CID 62055313

IUPAC[1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2sccc2Br)nn1
InChIInChI=1S/C8H9BrN4S/c9-7-1-2-14-8(7)5-13-4-6(3-10)11-12-13/h1-2,4H,3,5,10H2
InChIKeyXRLDKCLMYAQDNX-UHFFFAOYSA-N
MW273.16 g/mol
LogP1.61
Rot. Bonds3

About [1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methanamine

[1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methanamine (PubChem CID 62055313) has the molecular formula C8H9BrN4S and a molecular weight of 273.16 g/mol. Its IUPAC name is [1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methanamine
PubChem CID62055313
Molecular FormulaC8H9BrN4S
Molecular Weight273.16 g/mol
Exact Mass271.97
IUPAC Name[1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2sccc2Br)nn1
InChIInChI=1S/C8H9BrN4S/c9-7-1-2-14-8(7)5-13-4-6(3-10)11-12-13/h1-2,4H,3,5,10H2
InChIKeyXRLDKCLMYAQDNX-UHFFFAOYSA-N
XLogP1.61
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methanamine (CID 62055313) is [1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methanamine is NCc1cn(Cc2sccc2Br)nn1.
What is the InChIKey of [1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methanamine?
The InChIKey is XRLDKCLMYAQDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN4S/c9-7-1-2-14-8(7)5-13-4-6(3-10)11-12-13/h1-2,4H,3,5,10H2.
What are the key properties of [1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methanamine?
[1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methanamine has a molecular weight of 273.16 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methanamine is sourced from PubChem (CID 62055313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).