2-[2-(5-bromothiophen-2-yl)ethyl]-4H-1,2,4-triazol-3-one

C8H8BrN3OS — CID 175972812

IUPAC2-[2-(5-bromothiophen-2-yl)ethyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1CCc1ccc(Br)s1
InChIInChI=1S/C8H8BrN3OS/c9-7-2-1-6(14-7)3-4-12-8(13)10-5-11-12/h1-2,5H,3-4H2,(H,10,11,13)
InChIKeyLRPDLBWDBNMESE-UHFFFAOYSA-N
MW274.14 g/mol
LogP1.64
Rot. Bonds3

About 2-[2-(5-bromothiophen-2-yl)ethyl]-4H-1,2,4-triazol-3-one

2-[2-(5-bromothiophen-2-yl)ethyl]-4H-1,2,4-triazol-3-one (PubChem CID 175972812) has the molecular formula C8H8BrN3OS and a molecular weight of 274.14 g/mol. Its IUPAC name is 2-[2-(5-bromothiophen-2-yl)ethyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(5-bromothiophen-2-yl)ethyl]-4H-1,2,4-triazol-3-one
PubChem CID175972812
Molecular FormulaC8H8BrN3OS
Molecular Weight274.14 g/mol
Exact Mass272.96
IUPAC Name2-[2-(5-bromothiophen-2-yl)ethyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1CCc1ccc(Br)s1
InChIInChI=1S/C8H8BrN3OS/c9-7-2-1-6(14-7)3-4-12-8(13)10-5-11-12/h1-2,5H,3-4H2,(H,10,11,13)
InChIKeyLRPDLBWDBNMESE-UHFFFAOYSA-N
XLogP1.64
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.14
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromothiophen-2-yl)ethyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(5-bromothiophen-2-yl)ethyl]-4H-1,2,4-triazol-3-one (CID 175972812) is 2-[2-(5-bromothiophen-2-yl)ethyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(5-bromothiophen-2-yl)ethyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(5-bromothiophen-2-yl)ethyl]-4H-1,2,4-triazol-3-one is O=c1[nH]cnn1CCc1ccc(Br)s1.
What is the InChIKey of 2-[2-(5-bromothiophen-2-yl)ethyl]-4H-1,2,4-triazol-3-one?
The InChIKey is LRPDLBWDBNMESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3OS/c9-7-2-1-6(14-7)3-4-12-8(13)10-5-11-12/h1-2,5H,3-4H2,(H,10,11,13).
What are the key properties of 2-[2-(5-bromothiophen-2-yl)ethyl]-4H-1,2,4-triazol-3-one?
2-[2-(5-bromothiophen-2-yl)ethyl]-4H-1,2,4-triazol-3-one has a molecular weight of 274.14 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromothiophen-2-yl)ethyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 175972812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).