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

C8H8BrN3S2 — CID 4775492

IUPAC3-(4-bromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc(Br)cs2)n[nH]c1=S
InChIInChI=1S/C8H8BrN3S2/c1-2-12-7(10-11-8(12)13)6-3-5(9)4-14-6/h3-4H,2H2,1H3,(H,11,13)
InChIKeyUBSFARCSOKIDEY-UHFFFAOYSA-N
MW290.21 g/mol
LogP3.45
Rot. Bonds2

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

3-(4-bromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 4775492) has the molecular formula C8H8BrN3S2 and a molecular weight of 290.21 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID4775492
Molecular FormulaC8H8BrN3S2
Molecular Weight290.21 g/mol
Exact Mass288.93
IUPAC Name3-(4-bromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc(Br)cs2)n[nH]c1=S
InChIInChI=1S/C8H8BrN3S2/c1-2-12-7(10-11-8(12)13)6-3-5(9)4-14-6/h3-4H,2H2,1H3,(H,11,13)
InChIKeyUBSFARCSOKIDEY-UHFFFAOYSA-N
XLogP3.45
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 53.45
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-(4-bromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-bromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 4775492) is 3-(4-bromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(-c2cc(Br)cs2)n[nH]c1=S.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UBSFARCSOKIDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3S2/c1-2-12-7(10-11-8(12)13)6-3-5(9)4-14-6/h3-4H,2H2,1H3,(H,11,13).
What are the key properties of 3-(4-bromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(4-bromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 290.21 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4775492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).