4-(2-bromoethyl)-1-(thiophen-3-ylmethyl)triazole

C9H10BrN3S — CID 62394425

IUPAC4-(2-bromoethyl)-1-(thiophen-3-ylmethyl)triazole
SMILESBrCCc1cn(Cc2ccsc2)nn1
InChIInChI=1S/C9H10BrN3S/c10-3-1-9-6-13(12-11-9)5-8-2-4-14-7-8/h2,4,6-7H,1,3,5H2
InChIKeyHXFFDMLMZJRYTM-UHFFFAOYSA-N
MW272.17 g/mol
LogP2.33
Rot. Bonds4

About 4-(2-bromoethyl)-1-(thiophen-3-ylmethyl)triazole

4-(2-bromoethyl)-1-(thiophen-3-ylmethyl)triazole (PubChem CID 62394425) has the molecular formula C9H10BrN3S and a molecular weight of 272.17 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-(thiophen-3-ylmethyl)triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-(thiophen-3-ylmethyl)triazole
PubChem CID62394425
Molecular FormulaC9H10BrN3S
Molecular Weight272.17 g/mol
Exact Mass270.98
IUPAC Name4-(2-bromoethyl)-1-(thiophen-3-ylmethyl)triazole
SMILESBrCCc1cn(Cc2ccsc2)nn1
InChIInChI=1S/C9H10BrN3S/c10-3-1-9-6-13(12-11-9)5-8-2-4-14-7-8/h2,4,6-7H,1,3,5H2
InChIKeyHXFFDMLMZJRYTM-UHFFFAOYSA-N
XLogP2.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 52.33
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
N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 55072751
{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-[[4-(2-Bromoethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
CID 62395485
4-(2-Bromoethyl)-1-[(5-bromothiophen-3-yl)methyl]triazole
CID 62395839
4-(2-Bromoethyl)-1-(thiophen-2-ylmethyl)triazole
CID 62395998
4-(Chloromethyl)-1-(thiophen-3-ylmethyl)triazole
CID 62399703
1-[(5-Bromothiophen-3-yl)methyl]-4-(chloromethyl)triazole
CID 62400074
1-[(5-Bromothiophen-3-yl)methyl]-4-(2-chloroethyl)triazole
CID 62400853
4-(2-Chloroethyl)-1-(thiophen-3-ylmethyl)triazole
CID 62401221
4-(Bromomethyl)-1-[(5-bromothiophen-3-yl)methyl]triazole
CID 62401982

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-(thiophen-3-ylmethyl)triazole?
The IUPAC name of 4-(2-bromoethyl)-1-(thiophen-3-ylmethyl)triazole (CID 62394425) is 4-(2-bromoethyl)-1-(thiophen-3-ylmethyl)triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-(thiophen-3-ylmethyl)triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-(thiophen-3-ylmethyl)triazole is BrCCc1cn(Cc2ccsc2)nn1.
What is the InChIKey of 4-(2-bromoethyl)-1-(thiophen-3-ylmethyl)triazole?
The InChIKey is HXFFDMLMZJRYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3S/c10-3-1-9-6-13(12-11-9)5-8-2-4-14-7-8/h2,4,6-7H,1,3,5H2.
What are the key properties of 4-(2-bromoethyl)-1-(thiophen-3-ylmethyl)triazole?
4-(2-bromoethyl)-1-(thiophen-3-ylmethyl)triazole has a molecular weight of 272.17 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-(thiophen-3-ylmethyl)triazole is sourced from PubChem (CID 62394425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).