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

C9H9BrClN3S — CID 81448466

IUPAC1-[(3-bromothiophen-2-yl)methyl]-4-(1-chloroethyl)triazole
SMILESCC(Cl)c1cn(Cc2sccc2Br)nn1
InChIInChI=1S/C9H9BrClN3S/c1-6(11)8-4-14(13-12-8)5-9-7(10)2-3-15-9/h2-4,6H,5H2,1H3
InChIKeyWENUYLBAQWEYTL-UHFFFAOYSA-N
MW306.62 g/mol
LogP3.45
Rot. Bonds3

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

1-[(3-bromothiophen-2-yl)methyl]-4-(1-chloroethyl)triazole (PubChem CID 81448466) has the molecular formula C9H9BrClN3S and a molecular weight of 306.62 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-4-(1-chloroethyl)triazole.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-4-(1-chloroethyl)triazole
PubChem CID81448466
Molecular FormulaC9H9BrClN3S
Molecular Weight306.62 g/mol
Exact Mass304.94
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-4-(1-chloroethyl)triazole
SMILESCC(Cl)c1cn(Cc2sccc2Br)nn1
InChIInChI=1S/C9H9BrClN3S/c1-6(11)8-4-14(13-12-8)5-9-7(10)2-3-15-9/h2-4,6H,5H2,1H3
InChIKeyWENUYLBAQWEYTL-UHFFFAOYSA-N
XLogP3.45
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.62
LogP ≤ 53.45
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 1-[(3-bromothiophen-2-yl)methyl]-4-(1-chloroethyl)triazole?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-4-(1-chloroethyl)triazole (CID 81448466) is 1-[(3-bromothiophen-2-yl)methyl]-4-(1-chloroethyl)triazole.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-4-(1-chloroethyl)triazole?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-4-(1-chloroethyl)triazole is CC(Cl)c1cn(Cc2sccc2Br)nn1.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-4-(1-chloroethyl)triazole?
The InChIKey is WENUYLBAQWEYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClN3S/c1-6(11)8-4-14(13-12-8)5-9-7(10)2-3-15-9/h2-4,6H,5H2,1H3.
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-4-(1-chloroethyl)triazole?
1-[(3-bromothiophen-2-yl)methyl]-4-(1-chloroethyl)triazole has a molecular weight of 306.62 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-4-(1-chloroethyl)triazole is sourced from PubChem (CID 81448466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).