4-[2-(5-bromothiophen-2-yl)ethyl]-1-methyltriazole

C9H10BrN3S — CID 112718892

IUPAC4-[2-(5-bromothiophen-2-yl)ethyl]-1-methyltriazole
SMILESCn1cc(CCc2ccc(Br)s2)nn1
InChIInChI=1S/C9H10BrN3S/c1-13-6-7(11-12-13)2-3-8-4-5-9(10)14-8/h4-6H,2-3H2,1H3
InChIKeyHNCKKNFJZAZYPS-UHFFFAOYSA-N
MW272.17 g/mol
LogP2.42
Rot. Bonds3

About 4-[2-(5-bromothiophen-2-yl)ethyl]-1-methyltriazole

4-[2-(5-bromothiophen-2-yl)ethyl]-1-methyltriazole (PubChem CID 112718892) has the molecular formula C9H10BrN3S and a molecular weight of 272.17 g/mol. Its IUPAC name is 4-[2-(5-bromothiophen-2-yl)ethyl]-1-methyltriazole.

Molecular Properties

Compound Name4-[2-(5-bromothiophen-2-yl)ethyl]-1-methyltriazole
PubChem CID112718892
Molecular FormulaC9H10BrN3S
Molecular Weight272.17 g/mol
Exact Mass270.98
IUPAC Name4-[2-(5-bromothiophen-2-yl)ethyl]-1-methyltriazole
SMILESCn1cc(CCc2ccc(Br)s2)nn1
InChIInChI=1S/C9H10BrN3S/c1-13-6-7(11-12-13)2-3-8-4-5-9(10)14-8/h4-6H,2-3H2,1H3
InChIKeyHNCKKNFJZAZYPS-UHFFFAOYSA-N
XLogP2.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromothiophen-2-yl)ethyl]-1-methyltriazole?
The IUPAC name of 4-[2-(5-bromothiophen-2-yl)ethyl]-1-methyltriazole (CID 112718892) is 4-[2-(5-bromothiophen-2-yl)ethyl]-1-methyltriazole.
What is the SMILES notation for 4-[2-(5-bromothiophen-2-yl)ethyl]-1-methyltriazole?
The canonical SMILES for 4-[2-(5-bromothiophen-2-yl)ethyl]-1-methyltriazole is Cn1cc(CCc2ccc(Br)s2)nn1.
What is the InChIKey of 4-[2-(5-bromothiophen-2-yl)ethyl]-1-methyltriazole?
The InChIKey is HNCKKNFJZAZYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3S/c1-13-6-7(11-12-13)2-3-8-4-5-9(10)14-8/h4-6H,2-3H2,1H3.
What are the key properties of 4-[2-(5-bromothiophen-2-yl)ethyl]-1-methyltriazole?
4-[2-(5-bromothiophen-2-yl)ethyl]-1-methyltriazole has a molecular weight of 272.17 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromothiophen-2-yl)ethyl]-1-methyltriazole is sourced from PubChem (CID 112718892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).