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

C8H7Br2N3S2 — CID 4775434

IUPAC3-(4,5-dibromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc(Br)c(Br)s2)n[nH]c1=S
InChIInChI=1S/C8H7Br2N3S2/c1-2-13-7(11-12-8(13)14)5-3-4(9)6(10)15-5/h3H,2H2,1H3,(H,12,14)
InChIKeyZUMIIYJUNYNFMV-UHFFFAOYSA-N
MW369.11 g/mol
LogP4.21
Rot. Bonds2

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

3-(4,5-dibromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 4775434) has the molecular formula C8H7Br2N3S2 and a molecular weight of 369.11 g/mol. Its IUPAC name is 3-(4,5-dibromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4,5-dibromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID4775434
Molecular FormulaC8H7Br2N3S2
Molecular Weight369.11 g/mol
Exact Mass366.84
IUPAC Name3-(4,5-dibromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc(Br)c(Br)s2)n[nH]c1=S
InChIInChI=1S/C8H7Br2N3S2/c1-2-13-7(11-12-8(13)14)5-3-4(9)6(10)15-5/h3H,2H2,1H3,(H,12,14)
InChIKeyZUMIIYJUNYNFMV-UHFFFAOYSA-N
XLogP4.21
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.11
LogP ≤ 54.21
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-(4,5-dibromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4,5-dibromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 4775434) is 3-(4,5-dibromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4,5-dibromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4,5-dibromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(-c2cc(Br)c(Br)s2)n[nH]c1=S.
What is the InChIKey of 3-(4,5-dibromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZUMIIYJUNYNFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2N3S2/c1-2-13-7(11-12-8(13)14)5-3-4(9)6(10)15-5/h3H,2H2,1H3,(H,12,14).
What are the key properties of 3-(4,5-dibromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(4,5-dibromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 369.11 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dibromothiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4775434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).