4-(bromomethyl)-1-[(3-bromothiophen-2-yl)methyl]triazole

C8H7Br2N3S — CID 62400291

IUPAC4-(bromomethyl)-1-[(3-bromothiophen-2-yl)methyl]triazole
SMILESBrCc1cn(Cc2sccc2Br)nn1
InChIInChI=1S/C8H7Br2N3S/c9-3-6-4-13(12-11-6)5-8-7(10)1-2-14-8/h1-2,4H,3,5H2
InChIKeyIAYLRBBYADZETO-UHFFFAOYSA-N
MW337.04 g/mol
LogP3.05
Rot. Bonds3

About 4-(bromomethyl)-1-[(3-bromothiophen-2-yl)methyl]triazole

4-(bromomethyl)-1-[(3-bromothiophen-2-yl)methyl]triazole (PubChem CID 62400291) has the molecular formula C8H7Br2N3S and a molecular weight of 337.04 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[(3-bromothiophen-2-yl)methyl]triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-[(3-bromothiophen-2-yl)methyl]triazole
PubChem CID62400291
Molecular FormulaC8H7Br2N3S
Molecular Weight337.04 g/mol
Exact Mass334.87
IUPAC Name4-(bromomethyl)-1-[(3-bromothiophen-2-yl)methyl]triazole
SMILESBrCc1cn(Cc2sccc2Br)nn1
InChIInChI=1S/C8H7Br2N3S/c9-3-6-4-13(12-11-6)5-8-7(10)1-2-14-8/h1-2,4H,3,5H2
InChIKeyIAYLRBBYADZETO-UHFFFAOYSA-N
XLogP3.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.04
LogP ≤ 53.05
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-[(3-bromothiophen-2-yl)methyl]triazole?
The IUPAC name of 4-(bromomethyl)-1-[(3-bromothiophen-2-yl)methyl]triazole (CID 62400291) is 4-(bromomethyl)-1-[(3-bromothiophen-2-yl)methyl]triazole.
What is the SMILES notation for 4-(bromomethyl)-1-[(3-bromothiophen-2-yl)methyl]triazole?
The canonical SMILES for 4-(bromomethyl)-1-[(3-bromothiophen-2-yl)methyl]triazole is BrCc1cn(Cc2sccc2Br)nn1.
What is the InChIKey of 4-(bromomethyl)-1-[(3-bromothiophen-2-yl)methyl]triazole?
The InChIKey is IAYLRBBYADZETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2N3S/c9-3-6-4-13(12-11-6)5-8-7(10)1-2-14-8/h1-2,4H,3,5H2.
What are the key properties of 4-(bromomethyl)-1-[(3-bromothiophen-2-yl)methyl]triazole?
4-(bromomethyl)-1-[(3-bromothiophen-2-yl)methyl]triazole has a molecular weight of 337.04 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[(3-bromothiophen-2-yl)methyl]triazole is sourced from PubChem (CID 62400291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).