2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone

C14H9BrClN3OS2 — CID 2547972

IUPAC2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2Br)n1)c1ccc(Cl)s1
InChIInChI=1S/C14H9BrClN3OS2/c15-9-4-2-1-3-8(9)13-17-14(19-18-13)21-7-10(20)11-5-6-12(16)22-11/h1-6H,7H2,(H,17,18,19)
InChIKeyFDYUOXDUUNURGF-UHFFFAOYSA-N
MW414.74 g/mol
LogP4.92
Rot. Bonds5

About 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone

2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone (PubChem CID 2547972) has the molecular formula C14H9BrClN3OS2 and a molecular weight of 414.74 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
PubChem CID2547972
Molecular FormulaC14H9BrClN3OS2
Molecular Weight414.74 g/mol
Exact Mass412.91
IUPAC Name2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2Br)n1)c1ccc(Cl)s1
InChIInChI=1S/C14H9BrClN3OS2/c15-9-4-2-1-3-8(9)13-17-14(19-18-13)21-7-10(20)11-5-6-12(16)22-11/h1-6H,7H2,(H,17,18,19)
InChIKeyFDYUOXDUUNURGF-UHFFFAOYSA-N
XLogP4.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.74
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone with MolForge

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Related Compounds

2-(2-bromophenyl)sulfanyl-1-(5-chlorothiophen-2-yl)ethanone
CID 43231185
1-(5-chlorothiophen-2-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16607344
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
CID 2438363
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide
CID 8809393
5-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-chloropyridine
CID 31453206
1-(5-chlorothiophen-2-yl)-2-phenylsulfanylethanone
CID 43413346
N-benzyl-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 2083176
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2087888
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone
CID 92644523
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone;hydrobromide
CID 163342807
N-(2-benzylphenyl)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2085565
5-(2-bromophenyl)-3-butylsulfanyl-1H-1,2,4-triazole
CID 8809371

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone?
The IUPAC name of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone (CID 2547972) is 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone?
The canonical SMILES for 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone is O=C(CSc1n[nH]c(-c2ccccc2Br)n1)c1ccc(Cl)s1.
What is the InChIKey of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone?
The InChIKey is FDYUOXDUUNURGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClN3OS2/c15-9-4-2-1-3-8(9)13-17-14(19-18-13)21-7-10(20)11-5-6-12(16)22-11/h1-6H,7H2,(H,17,18,19).
What are the key properties of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone?
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone has a molecular weight of 414.74 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone is sourced from PubChem (CID 2547972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).