5-bromo-3-hydroxy-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one

C11H9BrN4O3S — CID 79341836

IUPAC5-bromo-3-hydroxy-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one
SMILESCn1c(Sc2cc3c(cc2Br)C(O)C(=O)N3)n[nH]c1=O
InChIInChI=1S/C11H9BrN4O3S/c1-16-10(19)14-15-11(16)20-7-3-6-4(2-5(7)12)8(17)9(18)13-6/h2-3,8,17H,1H3,(H,13,18)(H,14,19)
InChIKeyXLNQTWPGCOMLBV-UHFFFAOYSA-N
MW357.19 g/mol
LogP1.01
Rot. Bonds2

About 5-bromo-3-hydroxy-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one

5-bromo-3-hydroxy-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one (PubChem CID 79341836) has the molecular formula C11H9BrN4O3S and a molecular weight of 357.19 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one
PubChem CID79341836
Molecular FormulaC11H9BrN4O3S
Molecular Weight357.19 g/mol
Exact Mass355.96
IUPAC Name5-bromo-3-hydroxy-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one
SMILESCn1c(Sc2cc3c(cc2Br)C(O)C(=O)N3)n[nH]c1=O
InChIInChI=1S/C11H9BrN4O3S/c1-16-10(19)14-15-11(16)20-7-3-6-4(2-5(7)12)8(17)9(18)13-6/h2-3,8,17H,1H3,(H,13,18)(H,14,19)
InChIKeyXLNQTWPGCOMLBV-UHFFFAOYSA-N
XLogP1.01
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-3-hydroxy-1,3-dihydroindol-2-one
CID 80746862
5-bromo-3-hydroxy-6-pyrimidin-4-ylsulfanyl-1,3-dihydroindol-2-one
CID 79343237
5-bromo-3-hydroxy-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one
CID 79344868
5-bromo-6-(3,4-difluorophenyl)sulfanyl-3-hydroxy-1,3-dihydroindol-2-one
CID 79344171
5-chloro-3-(methylamino)-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one
CID 79344854
2-[(5-bromo-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)sulfanyl]-N-methylacetamide
CID 114232131
5-bromo-3-hydroxy-6-(3-hydroxy-2-methylpropyl)sulfanyl-1,3-dihydroindol-2-one
CID 79343022
5-bromo-3-hydroxy-6-[(2-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one
CID 79342304
5-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione
CID 80758922
4-bromo-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 114907618
5-bromo-6-(cyclopentylmethylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one
CID 79344559
(3S)-5-bromo-3-hydroxy-1,3-dihydroindol-2-one
CID 714172

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one (CID 79341836) is 5-bromo-3-hydroxy-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one is Cn1c(Sc2cc3c(cc2Br)C(O)C(=O)N3)n[nH]c1=O.
What is the InChIKey of 5-bromo-3-hydroxy-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one?
The InChIKey is XLNQTWPGCOMLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O3S/c1-16-10(19)14-15-11(16)20-7-3-6-4(2-5(7)12)8(17)9(18)13-6/h2-3,8,17H,1H3,(H,13,18)(H,14,19).
What are the key properties of 5-bromo-3-hydroxy-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one?
5-bromo-3-hydroxy-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one has a molecular weight of 357.19 g/mol, XLogP of 1.01, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 79341836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).