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

C8H7BrClN3S — CID 62400074

IUPAC1-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)triazole
SMILESClCc1cn(Cc2csc(Br)c2)nn1
InChIInChI=1S/C8H7BrClN3S/c9-8-1-6(5-14-8)3-13-4-7(2-10)11-12-13/h1,4-5H,2-3H2
InChIKeyARWJFJSRITUARY-UHFFFAOYSA-N
MW292.59 g/mol
LogP2.89
Rot. Bonds3

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

1-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)triazole (PubChem CID 62400074) has the molecular formula C8H7BrClN3S and a molecular weight of 292.59 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)triazole.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)triazole
PubChem CID62400074
Molecular FormulaC8H7BrClN3S
Molecular Weight292.59 g/mol
Exact Mass290.92
IUPAC Name1-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)triazole
SMILESClCc1cn(Cc2csc(Br)c2)nn1
InChIInChI=1S/C8H7BrClN3S/c9-8-1-6(5-14-8)3-13-4-7(2-10)11-12-13/h1,4-5H,2-3H2
InChIKeyARWJFJSRITUARY-UHFFFAOYSA-N
XLogP2.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.59
LogP ≤ 52.89
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-[(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-(2-chloroethyl)triazole
CID 62400853
4-(2-Chloroethyl)-1-(thiophen-3-ylmethyl)triazole
CID 62401221
1-[(4-Bromothiophen-2-yl)methyl]-4-(chloromethyl)triazole
CID 62401381
4-(Bromomethyl)-1-[(5-bromothiophen-3-yl)methyl]triazole
CID 62401982
4-(Bromomethyl)-1-(thiophen-3-ylmethyl)triazole
CID 62402168
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]ethanamine
CID 62462078
N-[(5-bromothiophen-3-yl)methyl]-2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylethanamine
CID 62462259

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)triazole?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)triazole (CID 62400074) is 1-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)triazole.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)triazole?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)triazole is ClCc1cn(Cc2csc(Br)c2)nn1.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)triazole?
The InChIKey is ARWJFJSRITUARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClN3S/c9-8-1-6(5-14-8)3-13-4-7(2-10)11-12-13/h1,4-5H,2-3H2.
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)triazole?
1-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)triazole has a molecular weight of 292.59 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)triazole is sourced from PubChem (CID 62400074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).