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

C10H10BrN3OS — CID 2917807

IUPAC3-(5-bromo-2-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc(Br)ccc2O)n[nH]c1=S
InChIInChI=1S/C10H10BrN3OS/c1-2-14-9(12-13-10(14)16)7-5-6(11)3-4-8(7)15/h3-5,15H,2H2,1H3,(H,13,16)
InChIKeyIJARAKGQEBNAHV-UHFFFAOYSA-N
MW300.18 g/mol
LogP3.10
Rot. Bonds2

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

3-(5-bromo-2-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 2917807) has the molecular formula C10H10BrN3OS and a molecular weight of 300.18 g/mol. Its IUPAC name is 3-(5-bromo-2-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-bromo-2-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID2917807
Molecular FormulaC10H10BrN3OS
Molecular Weight300.18 g/mol
Exact Mass298.97
IUPAC Name3-(5-bromo-2-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc(Br)ccc2O)n[nH]c1=S
InChIInChI=1S/C10H10BrN3OS/c1-2-14-9(12-13-10(14)16)7-5-6(11)3-4-8(7)15/h3-5,15H,2H2,1H3,(H,13,16)
InChIKeyIJARAKGQEBNAHV-UHFFFAOYSA-N
XLogP3.10
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzyl-5-mercapto-4H-1,2,4-triazol-3-yl)phenol
CID 695551
3-(2-Hydroxyphenyl)-4-methyl-1,2,4-delta-2-triazoline-5-thione
CID 802040
2,4-Dihydro-5-(2-hydroxyphenyl)-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
CID 738808
5-(5-Bromo-2-hydroxyphenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 800737
4-Bromo-2-(((3-cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135630339
4-Bromo-2-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135536566
6-(4-Ethyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)cyclohexa-2,4-dien-1-one
CID 719792
4-benzyl-5-(5-bromo-2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 1324347
2,4-Dibromo-6-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135536565
4-BR-2-(((3-Mercapto-5-(2-methoxyphenyl)-4H-1,2,4-triazol-4-YL)imino)ME)phenol
CID 135630456
4-BR-2-(((3-Mercapto-5-(3-methylphenyl)-4H-1,2,4-triazol-4-YL)imino)ME)phenol
CID 135630605
2,4-Dibromo-6-(((3-mercapto-5-(3-ME-PH)-4H-1,2,4-triazol-4-YL)imino)ME)phenol
CID 135630644

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-bromo-2-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 2917807) is 3-(5-bromo-2-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-bromo-2-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-bromo-2-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(-c2cc(Br)ccc2O)n[nH]c1=S.
What is the InChIKey of 3-(5-bromo-2-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is IJARAKGQEBNAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3OS/c1-2-14-9(12-13-10(14)16)7-5-6(11)3-4-8(7)15/h3-5,15H,2H2,1H3,(H,13,16).
What are the key properties of 3-(5-bromo-2-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(5-bromo-2-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 300.18 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2917807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).