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

C10H12BrN3S — CID 112718891

IUPAC4-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyltriazole
SMILESCCn1cc(CCc2ccc(Br)s2)nn1
InChIInChI=1S/C10H12BrN3S/c1-2-14-7-8(12-13-14)3-4-9-5-6-10(11)15-9/h5-7H,2-4H2,1H3
InChIKeyPTRNRYNGYYOJNC-UHFFFAOYSA-N
MW286.20 g/mol
LogP2.91
Rot. Bonds4

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

4-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyltriazole (PubChem CID 112718891) has the molecular formula C10H12BrN3S and a molecular weight of 286.20 g/mol. Its IUPAC name is 4-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyltriazole.

Molecular Properties

Compound Name4-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyltriazole
PubChem CID112718891
Molecular FormulaC10H12BrN3S
Molecular Weight286.20 g/mol
Exact Mass284.99
IUPAC Name4-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyltriazole
SMILESCCn1cc(CCc2ccc(Br)s2)nn1
InChIInChI=1S/C10H12BrN3S/c1-2-14-7-8(12-13-14)3-4-9-5-6-10(11)15-9/h5-7H,2-4H2,1H3
InChIKeyPTRNRYNGYYOJNC-UHFFFAOYSA-N
XLogP2.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 52.91
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-ethyltriazole?
The IUPAC name of 4-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyltriazole (CID 112718891) is 4-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyltriazole.
What is the SMILES notation for 4-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyltriazole?
The canonical SMILES for 4-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyltriazole is CCn1cc(CCc2ccc(Br)s2)nn1.
What is the InChIKey of 4-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyltriazole?
The InChIKey is PTRNRYNGYYOJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3S/c1-2-14-7-8(12-13-14)3-4-9-5-6-10(11)15-9/h5-7H,2-4H2,1H3.
What are the key properties of 4-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyltriazole?
4-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyltriazole has a molecular weight of 286.20 g/mol, XLogP of 2.91, 4 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-ethyltriazole is sourced from PubChem (CID 112718891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).