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

C9H8BrN3OS — CID 800737

IUPAC3-(5-bromo-2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cc(Br)ccc2O)n[nH]c1=S
InChIInChI=1S/C9H8BrN3OS/c1-13-8(11-12-9(13)15)6-4-5(10)2-3-7(6)14/h2-4,14H,1H3,(H,12,15)
InChIKeySLYDYXWQQJZQFZ-UHFFFAOYSA-N
MW286.15 g/mol
LogP2.61
Rot. Bonds1

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

3-(5-bromo-2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 800737) has the molecular formula C9H8BrN3OS and a molecular weight of 286.15 g/mol. Its IUPAC name is 3-(5-bromo-2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-bromo-2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID800737
Molecular FormulaC9H8BrN3OS
Molecular Weight286.15 g/mol
Exact Mass284.96
IUPAC Name3-(5-bromo-2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cc(Br)ccc2O)n[nH]c1=S
InChIInChI=1S/C9H8BrN3OS/c1-13-8(11-12-9(13)15)6-4-5(10)2-3-7(6)14/h2-4,14H,1H3,(H,12,15)
InChIKeySLYDYXWQQJZQFZ-UHFFFAOYSA-N
XLogP2.61
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 52.61
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
4-bromo-2-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)phenol
CID 2917807
2-Bromo-4-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135536560
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
6-(4-Amino-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)cyclohexa-2,4-dien-1-one
CID 4091564
2,4-Dibromo-6-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135536565
5-Bromo-2-hydroxybenzaldehyde N-ethylthiosemicarbazone
CID 135589255

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-bromo-2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 800737) is 3-(5-bromo-2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-bromo-2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-bromo-2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(-c2cc(Br)ccc2O)n[nH]c1=S.
What is the InChIKey of 3-(5-bromo-2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is SLYDYXWQQJZQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3OS/c1-13-8(11-12-9(13)15)6-4-5(10)2-3-7(6)14/h2-4,14H,1H3,(H,12,15).
What are the key properties of 3-(5-bromo-2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(5-bromo-2-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 286.15 g/mol, XLogP of 2.61, 1 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-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 800737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).