1-[(5-bromothiophen-3-yl)methyl]-4-(2-chloroethyl)triazole

C9H9BrClN3S — CID 62400853

IUPAC1-[(5-bromothiophen-3-yl)methyl]-4-(2-chloroethyl)triazole
SMILESClCCc1cn(Cc2csc(Br)c2)nn1
InChIInChI=1S/C9H9BrClN3S/c10-9-3-7(6-15-9)4-14-5-8(1-2-11)12-13-14/h3,5-6H,1-2,4H2
InChIKeyLJMYZWXQXVKQJV-UHFFFAOYSA-N
MW306.62 g/mol
LogP2.93
Rot. Bonds4

About 1-[(5-bromothiophen-3-yl)methyl]-4-(2-chloroethyl)triazole

1-[(5-bromothiophen-3-yl)methyl]-4-(2-chloroethyl)triazole (PubChem CID 62400853) has the molecular formula C9H9BrClN3S and a molecular weight of 306.62 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl]-4-(2-chloroethyl)triazole.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl]-4-(2-chloroethyl)triazole
PubChem CID62400853
Molecular FormulaC9H9BrClN3S
Molecular Weight306.62 g/mol
Exact Mass304.94
IUPAC Name1-[(5-bromothiophen-3-yl)methyl]-4-(2-chloroethyl)triazole
SMILESClCCc1cn(Cc2csc(Br)c2)nn1
InChIInChI=1S/C9H9BrClN3S/c10-9-3-7(6-15-9)4-14-5-8(1-2-11)12-13-14/h3,5-6H,1-2,4H2
InChIKeyLJMYZWXQXVKQJV-UHFFFAOYSA-N
XLogP2.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.62
LogP ≤ 52.93
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-(chloromethyl)triazole
CID 62400074
1-[(5-Bromothiophen-2-yl)methyl]-4-(2-chloroethyl)triazole
CID 62400831
4-(2-Chloroethyl)-1-(thiophen-3-ylmethyl)triazole
CID 62401221
1-[(4-Bromothiophen-2-yl)methyl]-4-(2-chloroethyl)triazole
CID 62401571
4-(Bromomethyl)-1-[(5-bromothiophen-3-yl)methyl]triazole
CID 62401982
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 1-[(5-bromothiophen-3-yl)methyl]-4-(2-chloroethyl)triazole?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-4-(2-chloroethyl)triazole (CID 62400853) is 1-[(5-bromothiophen-3-yl)methyl]-4-(2-chloroethyl)triazole.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl]-4-(2-chloroethyl)triazole?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl]-4-(2-chloroethyl)triazole is ClCCc1cn(Cc2csc(Br)c2)nn1.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl]-4-(2-chloroethyl)triazole?
The InChIKey is LJMYZWXQXVKQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClN3S/c10-9-3-7(6-15-9)4-14-5-8(1-2-11)12-13-14/h3,5-6H,1-2,4H2.
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl]-4-(2-chloroethyl)triazole?
1-[(5-bromothiophen-3-yl)methyl]-4-(2-chloroethyl)triazole has a molecular weight of 306.62 g/mol, XLogP of 2.93, 4 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-(2-chloroethyl)triazole is sourced from PubChem (CID 62400853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).