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

C10H9BrN3S- — CID 40516405

IUPAC5-(4-bromophenyl)-4-ethyl-1,2,4-triazole-3-thiolate
SMILESCCn1c([S-])nnc1-c1ccc(Br)cc1
InChIInChI=1S/C10H10BrN3S/c1-2-14-9(12-13-10(14)15)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3,(H,13,15)/p-1
InChIKeyLJRDNMVJGVAETG-UHFFFAOYSA-M
MW283.17 g/mol
LogP2.63
Rot. Bonds2

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

5-(4-bromophenyl)-4-ethyl-1,2,4-triazole-3-thiolate (PubChem CID 40516405) has the molecular formula C10H9BrN3S- and a molecular weight of 283.17 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-ethyl-1,2,4-triazole-3-thiolate.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-ethyl-1,2,4-triazole-3-thiolate
PubChem CID40516405
Molecular FormulaC10H9BrN3S-
Molecular Weight283.17 g/mol
Exact Mass281.97
IUPAC Name5-(4-bromophenyl)-4-ethyl-1,2,4-triazole-3-thiolate
SMILESCCn1c([S-])nnc1-c1ccc(Br)cc1
InChIInChI=1S/C10H10BrN3S/c1-2-14-9(12-13-10(14)15)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3,(H,13,15)/p-1
InChIKeyLJRDNMVJGVAETG-UHFFFAOYSA-M
XLogP2.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-5-(chloromethyl)-4-ethyl-1,2,4-triazole
CID 115398071
5-[4-(4-bromophenyl)sulfonylphenyl]-4-ethyl-1,2,4-triazole-3-sulfonamide
CID 10434896
5-(4-bromophenyl)-4-phenyl-1,2,4-triazole-3-thiolate
CID 3115026
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 1414416
1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3917147
2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone
CID 92644502
2-(4-bromophenyl)-1-ethyl-4,5-diphenylimidazole
CID 11825610
(2S)-1-(4-bromophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7625542
2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 92644615
3-(bromomethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole
CID 115399465
2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 126355232
2-[4-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]phenyl]isoindole-1,3-dione
CID 21371040

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-ethyl-1,2,4-triazole-3-thiolate?
The IUPAC name of 5-(4-bromophenyl)-4-ethyl-1,2,4-triazole-3-thiolate (CID 40516405) is 5-(4-bromophenyl)-4-ethyl-1,2,4-triazole-3-thiolate.
What is the SMILES notation for 5-(4-bromophenyl)-4-ethyl-1,2,4-triazole-3-thiolate?
The canonical SMILES for 5-(4-bromophenyl)-4-ethyl-1,2,4-triazole-3-thiolate is CCn1c([S-])nnc1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-4-ethyl-1,2,4-triazole-3-thiolate?
The InChIKey is LJRDNMVJGVAETG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10BrN3S/c1-2-14-9(12-13-10(14)15)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3,(H,13,15)/p-1.
What are the key properties of 5-(4-bromophenyl)-4-ethyl-1,2,4-triazole-3-thiolate?
5-(4-bromophenyl)-4-ethyl-1,2,4-triazole-3-thiolate has a molecular weight of 283.17 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-ethyl-1,2,4-triazole-3-thiolate is sourced from PubChem (CID 40516405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).