3-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C12H14BrN3O2S — CID 78951373

IUPAC3-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc([C@H](C)O)cc2Br)n[nH]c1=O
InChIInChI=1S/C12H14BrN3O2S/c1-3-16-11(18)14-15-12(16)19-10-5-4-8(7(2)17)6-9(10)13/h4-7,17H,3H2,1-2H3,(H,14,18)/t7-/m0/s1
InChIKeyRBYQRIARSWCIEI-ZETCQYMHSA-N
MW344.23 g/mol
LogP2.56
Rot. Bonds4

About 3-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 78951373) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is 3-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID78951373
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Name3-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc([C@H](C)O)cc2Br)n[nH]c1=O
InChIInChI=1S/C12H14BrN3O2S/c1-3-16-11(18)14-15-12(16)19-10-5-4-8(7(2)17)6-9(10)13/h4-7,17H,3H2,1-2H3,(H,14,18)/t7-/m0/s1
InChIKeyRBYQRIARSWCIEI-ZETCQYMHSA-N
XLogP2.56
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62910538
3-[2-bromo-4-(hydroxymethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 114063175
4-ethyl-3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 78951593
3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63371425
3-bromo-N'-hydroxy-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 82787169
4-ethyl-3-[4-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62883423
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
CID 55128803
3-[(6-bromo-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 63963474
3-[2-(2-aminoethyl)-5-bromophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 55238740
3-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63734138
3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzamide
CID 82989406
3-[2-(2-aminopropyl)-4-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63820369

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 78951373) is 3-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2ccc([C@H](C)O)cc2Br)n[nH]c1=O.
What is the InChIKey of 3-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is RBYQRIARSWCIEI-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c1-3-16-11(18)14-15-12(16)19-10-5-4-8(7(2)17)6-9(10)13/h4-7,17H,3H2,1-2H3,(H,14,18)/t7-/m0/s1.
What are the key properties of 3-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 344.23 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 78951373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).