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

C10H12BrN3S2 — CID 4775545

IUPAC3-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1sc(-c2n[nH]c(=S)n2CC)cc1Br
InChIInChI=1S/C10H12BrN3S2/c1-3-7-6(11)5-8(16-7)9-12-13-10(15)14(9)4-2/h5H,3-4H2,1-2H3,(H,13,15)
InChIKeyQJLNHTWRRNJELE-UHFFFAOYSA-N
MW318.27 g/mol
LogP4.01
Rot. Bonds3

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

3-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 4775545) has the molecular formula C10H12BrN3S2 and a molecular weight of 318.27 g/mol. Its IUPAC name is 3-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID4775545
Molecular FormulaC10H12BrN3S2
Molecular Weight318.27 g/mol
Exact Mass316.97
IUPAC Name3-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1sc(-c2n[nH]c(=S)n2CC)cc1Br
InChIInChI=1S/C10H12BrN3S2/c1-3-7-6(11)5-8(16-7)9-12-13-10(15)14(9)4-2/h5H,3-4H2,1-2H3,(H,13,15)
InChIKeyQJLNHTWRRNJELE-UHFFFAOYSA-N
XLogP4.01
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 54.01
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-bromo-5-ethylthiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 4775545) is 3-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCc1sc(-c2n[nH]c(=S)n2CC)cc1Br.
What is the InChIKey of 3-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QJLNHTWRRNJELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3S2/c1-3-7-6(11)5-8(16-7)9-12-13-10(15)14(9)4-2/h5H,3-4H2,1-2H3,(H,13,15).
What are the key properties of 3-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 318.27 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-ethylthiophen-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4775545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).