3-(5-bromothiophen-3-yl)-5-ethyl-1H-1,2,4-triazole

C8H8BrN3S — CID 107963141

IUPAC3-(5-bromothiophen-3-yl)-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(-c2csc(Br)c2)n[nH]1
InChIInChI=1S/C8H8BrN3S/c1-2-7-10-8(12-11-7)5-3-6(9)13-4-5/h3-4H,2H2,1H3,(H,10,11,12)
InChIKeyHUVOBLPXHHXHHI-UHFFFAOYSA-N
MW258.14 g/mol
LogP2.86
Rot. Bonds2

About 3-(5-bromothiophen-3-yl)-5-ethyl-1H-1,2,4-triazole

3-(5-bromothiophen-3-yl)-5-ethyl-1H-1,2,4-triazole (PubChem CID 107963141) has the molecular formula C8H8BrN3S and a molecular weight of 258.14 g/mol. Its IUPAC name is 3-(5-bromothiophen-3-yl)-5-ethyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-bromothiophen-3-yl)-5-ethyl-1H-1,2,4-triazole
PubChem CID107963141
Molecular FormulaC8H8BrN3S
Molecular Weight258.14 g/mol
Exact Mass256.96
IUPAC Name3-(5-bromothiophen-3-yl)-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(-c2csc(Br)c2)n[nH]1
InChIInChI=1S/C8H8BrN3S/c1-2-7-10-8(12-11-7)5-3-6(9)13-4-5/h3-4H,2H2,1H3,(H,10,11,12)
InChIKeyHUVOBLPXHHXHHI-UHFFFAOYSA-N
XLogP2.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-3-yl)-5-ethyl-1H-1,2,4-triazole?
The IUPAC name of 3-(5-bromothiophen-3-yl)-5-ethyl-1H-1,2,4-triazole (CID 107963141) is 3-(5-bromothiophen-3-yl)-5-ethyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(5-bromothiophen-3-yl)-5-ethyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(5-bromothiophen-3-yl)-5-ethyl-1H-1,2,4-triazole is CCc1nc(-c2csc(Br)c2)n[nH]1.
What is the InChIKey of 3-(5-bromothiophen-3-yl)-5-ethyl-1H-1,2,4-triazole?
The InChIKey is HUVOBLPXHHXHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3S/c1-2-7-10-8(12-11-7)5-3-6(9)13-4-5/h3-4H,2H2,1H3,(H,10,11,12).
What are the key properties of 3-(5-bromothiophen-3-yl)-5-ethyl-1H-1,2,4-triazole?
3-(5-bromothiophen-3-yl)-5-ethyl-1H-1,2,4-triazole has a molecular weight of 258.14 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-3-yl)-5-ethyl-1H-1,2,4-triazole is sourced from PubChem (CID 107963141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).