2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione

C17H11BrN4O3S — CID 137071222

IUPAC2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CSc1n[nH]c(-c2cc(Br)ccc2O)n1
InChIInChI=1S/C17H11BrN4O3S/c18-9-5-6-13(23)12(7-9)14-19-17(21-20-14)26-8-22-15(24)10-3-1-2-4-11(10)16(22)25/h1-7,23H,8H2,(H,19,20,21)
InChIKeyPECPNWUFHGGEFD-UHFFFAOYSA-N
MW431.27 g/mol
LogP3.29
Rot. Bonds4

About 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione

2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione (PubChem CID 137071222) has the molecular formula C17H11BrN4O3S and a molecular weight of 431.27 g/mol. Its IUPAC name is 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
PubChem CID137071222
Molecular FormulaC17H11BrN4O3S
Molecular Weight431.27 g/mol
Exact Mass429.97
IUPAC Name2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CSc1n[nH]c(-c2cc(Br)ccc2O)n1
InChIInChI=1S/C17H11BrN4O3S/c18-9-5-6-13(23)12(7-9)14-19-17(21-20-14)26-8-22-15(24)10-3-1-2-4-11(10)16(22)25/h1-7,23H,8H2,(H,19,20,21)
InChIKeyPECPNWUFHGGEFD-UHFFFAOYSA-N
XLogP3.29
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141186
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 137144485
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
CID 5109617
methyl 2-[[2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3874555
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 3372705
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137144558
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3552871
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 137144629
dimethyl 2-[[2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 2242110
3-[[5-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol
CID 126610653
N-(4-chlorophenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1203143
1-[[5-[2-hydroxy-5-(6-methoxynaphthalen-2-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141185

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione (CID 137071222) is 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CSc1n[nH]c(-c2cc(Br)ccc2O)n1.
What is the InChIKey of 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is PECPNWUFHGGEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN4O3S/c18-9-5-6-13(23)12(7-9)14-19-17(21-20-14)26-8-22-15(24)10-3-1-2-4-11(10)16(22)25/h1-7,23H,8H2,(H,19,20,21).
What are the key properties of 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 431.27 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 137071222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).