4-(bromomethyl)-1-[(5-bromothiophen-3-yl)methyl]triazole

C8H7Br2N3S — CID 62401982

IUPAC4-(bromomethyl)-1-[(5-bromothiophen-3-yl)methyl]triazole
SMILESBrCc1cn(Cc2csc(Br)c2)nn1
InChIInChI=1S/C8H7Br2N3S/c9-2-7-4-13(12-11-7)3-6-1-8(10)14-5-6/h1,4-5H,2-3H2
InChIKeyDWYVRNOUFPJUHH-UHFFFAOYSA-N
MW337.04 g/mol
LogP3.05
Rot. Bonds3

About 4-(bromomethyl)-1-[(5-bromothiophen-3-yl)methyl]triazole

4-(bromomethyl)-1-[(5-bromothiophen-3-yl)methyl]triazole (PubChem CID 62401982) has the molecular formula C8H7Br2N3S and a molecular weight of 337.04 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[(5-bromothiophen-3-yl)methyl]triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-[(5-bromothiophen-3-yl)methyl]triazole
PubChem CID62401982
Molecular FormulaC8H7Br2N3S
Molecular Weight337.04 g/mol
Exact Mass334.87
IUPAC Name4-(bromomethyl)-1-[(5-bromothiophen-3-yl)methyl]triazole
SMILESBrCc1cn(Cc2csc(Br)c2)nn1
InChIInChI=1S/C8H7Br2N3S/c9-2-7-4-13(12-11-7)3-6-1-8(10)14-5-6/h1,4-5H,2-3H2
InChIKeyDWYVRNOUFPJUHH-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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Related Compounds

4-(Methylsulfanylmethyl)-1-(thiophen-3-ylmethyl)triazole
CID 68515541
{1-[(thiophen-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methanamine
CID 62053952
[1-[(5-Bromothiophen-3-yl)methyl]triazol-4-yl]methanamine
CID 62055144
4-(2-Bromoethyl)-1-(thiophen-3-ylmethyl)triazole
CID 62394425
4-(2-Bromoethyl)-1-[(5-bromothiophen-3-yl)methyl]triazole
CID 62395839
4-(Chloromethyl)-1-(thiophen-3-ylmethyl)triazole
CID 62399703
1-[(5-Bromothiophen-3-yl)methyl]-4-(chloromethyl)triazole
CID 62400074
4-(Bromomethyl)-1-[(4-bromothiophen-2-yl)methyl]triazole
CID 62400484
[1-[(5-Bromothiophen-3-yl)methyl]triazol-4-yl]methanol
CID 62400551
1-[(5-Bromothiophen-3-yl)methyl]-4-(2-chloroethyl)triazole
CID 62400853
2-[1-[(5-Bromothiophen-3-yl)methyl]triazol-4-yl]ethanol
CID 62402079
4-(Bromomethyl)-1-(thiophen-3-ylmethyl)triazole
CID 62402168

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[(5-bromothiophen-3-yl)methyl]triazole?
The IUPAC name of 4-(bromomethyl)-1-[(5-bromothiophen-3-yl)methyl]triazole (CID 62401982) is 4-(bromomethyl)-1-[(5-bromothiophen-3-yl)methyl]triazole.
What is the SMILES notation for 4-(bromomethyl)-1-[(5-bromothiophen-3-yl)methyl]triazole?
The canonical SMILES for 4-(bromomethyl)-1-[(5-bromothiophen-3-yl)methyl]triazole is BrCc1cn(Cc2csc(Br)c2)nn1.
What is the InChIKey of 4-(bromomethyl)-1-[(5-bromothiophen-3-yl)methyl]triazole?
The InChIKey is DWYVRNOUFPJUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2N3S/c9-2-7-4-13(12-11-7)3-6-1-8(10)14-5-6/h1,4-5H,2-3H2.
What are the key properties of 4-(bromomethyl)-1-[(5-bromothiophen-3-yl)methyl]triazole?
4-(bromomethyl)-1-[(5-bromothiophen-3-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-[(5-bromothiophen-3-yl)methyl]triazole is sourced from PubChem (CID 62401982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).