4-(bromomethyl)-1-(thiophen-3-ylmethyl)triazole

C8H8BrN3S — CID 62402168

IUPAC4-(bromomethyl)-1-(thiophen-3-ylmethyl)triazole
SMILESBrCc1cn(Cc2ccsc2)nn1
InChIInChI=1S/C8H8BrN3S/c9-3-8-5-12(11-10-8)4-7-1-2-13-6-7/h1-2,5-6H,3-4H2
InChIKeyJHDMFHQOUDRUTR-UHFFFAOYSA-N
MW258.14 g/mol
LogP2.28
Rot. Bonds3

About 4-(bromomethyl)-1-(thiophen-3-ylmethyl)triazole

4-(bromomethyl)-1-(thiophen-3-ylmethyl)triazole (PubChem CID 62402168) has the molecular formula C8H8BrN3S and a molecular weight of 258.14 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(thiophen-3-ylmethyl)triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-(thiophen-3-ylmethyl)triazole
PubChem CID62402168
Molecular FormulaC8H8BrN3S
Molecular Weight258.14 g/mol
Exact Mass256.96
IUPAC Name4-(bromomethyl)-1-(thiophen-3-ylmethyl)triazole
SMILESBrCc1cn(Cc2ccsc2)nn1
InChIInChI=1S/C8H8BrN3S/c9-3-8-5-12(11-10-8)4-7-1-2-13-6-7/h1-2,5-6H,3-4H2
InChIKeyJHDMFHQOUDRUTR-UHFFFAOYSA-N
XLogP2.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(thiophen-3-ylmethyl)triazole?
The IUPAC name of 4-(bromomethyl)-1-(thiophen-3-ylmethyl)triazole (CID 62402168) is 4-(bromomethyl)-1-(thiophen-3-ylmethyl)triazole.
What is the SMILES notation for 4-(bromomethyl)-1-(thiophen-3-ylmethyl)triazole?
The canonical SMILES for 4-(bromomethyl)-1-(thiophen-3-ylmethyl)triazole is BrCc1cn(Cc2ccsc2)nn1.
What is the InChIKey of 4-(bromomethyl)-1-(thiophen-3-ylmethyl)triazole?
The InChIKey is JHDMFHQOUDRUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3S/c9-3-8-5-12(11-10-8)4-7-1-2-13-6-7/h1-2,5-6H,3-4H2.
What are the key properties of 4-(bromomethyl)-1-(thiophen-3-ylmethyl)triazole?
4-(bromomethyl)-1-(thiophen-3-ylmethyl)triazole has a molecular weight of 258.14 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(thiophen-3-ylmethyl)triazole is sourced from PubChem (CID 62402168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).