1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanone

C10H8BrN3OS — CID 82971836

IUPAC1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1Sc1ncn[nH]1
InChIInChI=1S/C10H8BrN3OS/c1-6(15)8-4-7(11)2-3-9(8)16-10-12-5-13-14-10/h2-5H,1H3,(H,12,13,14)
InChIKeyRTTZPCHMERFKGG-UHFFFAOYSA-N
MW298.17 g/mol
LogP2.92
Rot. Bonds3

About 1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanone

1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanone (PubChem CID 82971836) has the molecular formula C10H8BrN3OS and a molecular weight of 298.17 g/mol. Its IUPAC name is 1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanone
PubChem CID82971836
Molecular FormulaC10H8BrN3OS
Molecular Weight298.17 g/mol
Exact Mass296.96
IUPAC Name1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1Sc1ncn[nH]1
InChIInChI=1S/C10H8BrN3OS/c1-6(15)8-4-7(11)2-3-9(8)16-10-12-5-13-14-10/h2-5H,1H3,(H,12,13,14)
InChIKeyRTTZPCHMERFKGG-UHFFFAOYSA-N
XLogP2.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
CID 56772874
[4-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine
CID 63805586
2-bromo-3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 107540808
1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butan-2-amine
CID 114062123
2-(2-acetyl-5-bromophenyl)sulfanyl-1H-pyrimidin-6-one
CID 82972385
1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 82971678
2-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 114888743
1-[5-bromo-2-(1H-indol-2-ylsulfanyl)phenyl]ethanone
CID 82971388
1-[5-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanone
CID 82954030
1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 43412578
4-bromo-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide;ethane
CID 144610825
(2S)-2-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 95598663

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanone (CID 82971836) is 1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanone is CC(=O)c1cc(Br)ccc1Sc1ncn[nH]1.
What is the InChIKey of 1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanone?
The InChIKey is RTTZPCHMERFKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3OS/c1-6(15)8-4-7(11)2-3-9(8)16-10-12-5-13-14-10/h2-5H,1H3,(H,12,13,14).
What are the key properties of 1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanone?
1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanone has a molecular weight of 298.17 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 82971836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).