1-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C11H10BrN3O2S — CID 137141186

IUPAC1-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2cc(Br)ccc2O)n1
InChIInChI=1S/C11H10BrN3O2S/c1-6(16)5-18-11-13-10(14-15-11)8-4-7(12)2-3-9(8)17/h2-4,17H,5H2,1H3,(H,13,14,15)
InChIKeyCINBAIBTBNKUOE-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.62
Rot. Bonds4

About 1-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 137141186) has the molecular formula C11H10BrN3O2S and a molecular weight of 328.19 g/mol. Its IUPAC name is 1-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID137141186
Molecular FormulaC11H10BrN3O2S
Molecular Weight328.19 g/mol
Exact Mass326.97
IUPAC Name1-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2cc(Br)ccc2O)n1
InChIInChI=1S/C11H10BrN3O2S/c1-6(16)5-18-11-13-10(14-15-11)8-4-7(12)2-3-9(8)17/h2-4,17H,5H2,1H3,(H,13,14,15)
InChIKeyCINBAIBTBNKUOE-UHFFFAOYSA-N
XLogP2.62
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 137141186) is 1-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1n[nH]c(-c2cc(Br)ccc2O)n1.
What is the InChIKey of 1-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is CINBAIBTBNKUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S/c1-6(16)5-18-11-13-10(14-15-11)8-4-7(12)2-3-9(8)17/h2-4,17H,5H2,1H3,(H,13,14,15).
What are the key properties of 1-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 328.19 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 137141186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).