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

C10H9BrN4OS — CID 598836

IUPACN-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)Nc1ccc(Br)cc1
InChIInChI=1S/C10H9BrN4OS/c11-7-1-3-8(4-2-7)14-9(16)5-17-10-12-6-13-15-10/h1-4,6H,5H2,(H,14,16)(H,12,13,15)
InChIKeyBXSUMOOBFDWLAI-UHFFFAOYSA-N
MW313.18 g/mol
LogP2.30
Rot. Bonds4

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

N-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 598836) has the molecular formula C10H9BrN4OS and a molecular weight of 313.18 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID598836
Molecular FormulaC10H9BrN4OS
Molecular Weight313.18 g/mol
Exact Mass311.97
IUPAC NameN-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)Nc1ccc(Br)cc1
InChIInChI=1S/C10H9BrN4OS/c11-7-1-3-8(4-2-7)14-9(16)5-17-10-12-6-13-15-10/h1-4,6H,5H2,(H,14,16)(H,12,13,15)
InChIKeyBXSUMOOBFDWLAI-UHFFFAOYSA-N
XLogP2.30
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-3-(4H-1,2,4-triazol-4-yl)urea
CID 18807513
N-(2-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 718726
N-(4-bromophenyl)-2-(6-oxo-5,6-dihydro[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)acetamide
CID 2941638
N-(4-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 684398
3-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 738845
N-[4-(acetylamino)phenyl]-2-(4H-1,2,4-triazol-3-ylthio)acetamide
CID 2223265
N',N'-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetohydrazide
CID 2342815
N-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2343370
N-(2,6-dibromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 4520219
CID 15945326
CID 15945326
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dibromophenyl)acetamide
CID 4143032
N-(2,4-dibromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 5074820

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 598836) is N-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is BXSUMOOBFDWLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4OS/c11-7-1-3-8(4-2-7)14-9(16)5-17-10-12-6-13-15-10/h1-4,6H,5H2,(H,14,16)(H,12,13,15).
What are the key properties of N-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 313.18 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 598836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).