4-(2-bromoethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole

C9H9BrClN3S — CID 62396000

IUPAC4-(2-bromoethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole
SMILESClc1ccc(Cn2cc(CCBr)nn2)s1
InChIInChI=1S/C9H9BrClN3S/c10-4-3-7-5-14(13-12-7)6-8-1-2-9(11)15-8/h1-2,5H,3-4,6H2
InChIKeyODZXQZIQMQQQHB-UHFFFAOYSA-N
MW306.62 g/mol
LogP2.98
Rot. Bonds4

About 4-(2-bromoethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole

4-(2-bromoethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole (PubChem CID 62396000) has the molecular formula C9H9BrClN3S and a molecular weight of 306.62 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole
PubChem CID62396000
Molecular FormulaC9H9BrClN3S
Molecular Weight306.62 g/mol
Exact Mass304.94
IUPAC Name4-(2-bromoethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole
SMILESClc1ccc(Cn2cc(CCBr)nn2)s1
InChIInChI=1S/C9H9BrClN3S/c10-4-3-7-5-14(13-12-7)6-8-1-2-9(11)15-8/h1-2,5H,3-4,6H2
InChIKeyODZXQZIQMQQQHB-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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 4-(2-bromoethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole?
The IUPAC name of 4-(2-bromoethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole (CID 62396000) is 4-(2-bromoethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole is Clc1ccc(Cn2cc(CCBr)nn2)s1.
What is the InChIKey of 4-(2-bromoethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole?
The InChIKey is ODZXQZIQMQQQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClN3S/c10-4-3-7-5-14(13-12-7)6-8-1-2-9(11)15-8/h1-2,5H,3-4,6H2.
What are the key properties of 4-(2-bromoethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole?
4-(2-bromoethyl)-1-[(5-chlorothiophen-2-yl)methyl]triazole has a molecular weight of 306.62 g/mol, XLogP of 2.98, 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-[(5-chlorothiophen-2-yl)methyl]triazole is sourced from PubChem (CID 62396000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).