1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C10H8BrN3OS — CID 603206

IUPAC1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrN3OS/c11-8-3-1-7(2-4-8)9(15)5-16-10-12-6-13-14-10/h1-4,6H,5H2,(H,12,13,14)
InChIKeyHUOQZGNRJIONBK-UHFFFAOYSA-N
MW298.17 g/mol
LogP2.54
Rot. Bonds4

About 1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 603206) has the molecular formula C10H8BrN3OS and a molecular weight of 298.17 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID603206
Molecular FormulaC10H8BrN3OS
Molecular Weight298.17 g/mol
Exact Mass296.96
IUPAC Name1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrN3OS/c11-8-3-1-7(2-4-8)9(15)5-16-10-12-6-13-14-10/h1-4,6H,5H2,(H,12,13,14)
InChIKeyHUOQZGNRJIONBK-UHFFFAOYSA-N
XLogP2.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 43412564
1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 40550336
3-methyl-N-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]phenyl]butanamide
CID 7785004
1-(4-methoxy-3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 735700
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 9290069
2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone
CID 2084314
1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 4644017
(2S)-2-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 95598663
N-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2343370
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3H-pteridin-4-one
CID 135585432
1-(4-bromophenyl)-2-[(4-ethyl-5-methyl-1H-imidazol-2-yl)sulfanyl]ethanone
CID 25249673
1-(1H-1,2,4-triazol-5-ylsulfanyl)pentane-2,4-dione
CID 22414245

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 603206) is 1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is O=C(CSc1ncn[nH]1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is HUOQZGNRJIONBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3OS/c11-8-3-1-7(2-4-8)9(15)5-16-10-12-6-13-14-10/h1-4,6H,5H2,(H,12,13,14).
What are the key properties of 1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 298.17 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 603206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).