3-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione

C12H10BrN3OS — CID 3972700

IUPAC3-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc3cc(Br)ccc3o2)n[nH]c1=S
InChIInChI=1S/C12H10BrN3OS/c1-2-16-11(14-15-12(16)18)10-6-7-5-8(13)3-4-9(7)17-10/h3-6H,2H2,1H3,(H,15,18)
InChIKeyRORFABJPHNOSBO-UHFFFAOYSA-N
MW324.20 g/mol
LogP4.14
Rot. Bonds2

About 3-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione

3-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 3972700) has the molecular formula C12H10BrN3OS and a molecular weight of 324.20 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID3972700
Molecular FormulaC12H10BrN3OS
Molecular Weight324.20 g/mol
Exact Mass322.97
IUPAC Name3-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc3cc(Br)ccc3o2)n[nH]c1=S
InChIInChI=1S/C12H10BrN3OS/c1-2-16-11(14-15-12(16)18)10-6-7-5-8(13)3-4-9(7)17-10/h3-6H,2H2,1H3,(H,15,18)
InChIKeyRORFABJPHNOSBO-UHFFFAOYSA-N
XLogP4.14
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 3972700) is 3-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(-c2cc3cc(Br)ccc3o2)n[nH]c1=S.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is RORFABJPHNOSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3OS/c1-2-16-11(14-15-12(16)18)10-6-7-5-8(13)3-4-9(7)17-10/h3-6H,2H2,1H3,(H,15,18).
What are the key properties of 3-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 324.20 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3972700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).