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

C10H10BrN3S — CID 693927

IUPAC3-(2-bromophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccccc2Br)n[nH]c1=S
InChIInChI=1S/C10H10BrN3S/c1-2-14-9(12-13-10(14)15)7-5-3-4-6-8(7)11/h3-6H,2H2,1H3,(H,13,15)
InChIKeyNEWKXPDZBKKHIK-UHFFFAOYSA-N
MW284.18 g/mol
LogP3.39
Rot. Bonds2

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

3-(2-bromophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 693927) has the molecular formula C10H10BrN3S and a molecular weight of 284.18 g/mol. Its IUPAC name is 3-(2-bromophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-bromophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID693927
Molecular FormulaC10H10BrN3S
Molecular Weight284.18 g/mol
Exact Mass282.98
IUPAC Name3-(2-bromophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccccc2Br)n[nH]c1=S
InChIInChI=1S/C10H10BrN3S/c1-2-14-9(12-13-10(14)15)7-5-3-4-6-8(7)11/h3-6H,2H2,1H3,(H,13,15)
InChIKeyNEWKXPDZBKKHIK-UHFFFAOYSA-N
XLogP3.39
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-bromophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-bromophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 693927) is 3-(2-bromophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-bromophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-bromophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(-c2ccccc2Br)n[nH]c1=S.
What is the InChIKey of 3-(2-bromophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NEWKXPDZBKKHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3S/c1-2-14-9(12-13-10(14)15)7-5-3-4-6-8(7)11/h3-6H,2H2,1H3,(H,13,15).
What are the key properties of 3-(2-bromophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(2-bromophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 284.18 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 693927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).