2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone

C16H14BrN3OS2 — CID 2571333

IUPAC2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone
SMILESCn1c(Cc2ccccc2)nnc1SCC(=O)c1ccc(Br)s1
InChIInChI=1S/C16H14BrN3OS2/c1-20-15(9-11-5-3-2-4-6-11)18-19-16(20)22-10-12(21)13-7-8-14(17)23-13/h2-8H,9-10H2,1H3
InChIKeyRMZOHOSSJSLVNL-UHFFFAOYSA-N
MW408.35 g/mol
LogP4.20
Rot. Bonds6

About 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone

2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone (PubChem CID 2571333) has the molecular formula C16H14BrN3OS2 and a molecular weight of 408.35 g/mol. Its IUPAC name is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone
PubChem CID2571333
Molecular FormulaC16H14BrN3OS2
Molecular Weight408.35 g/mol
Exact Mass406.98
IUPAC Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone
SMILESCn1c(Cc2ccccc2)nnc1SCC(=O)c1ccc(Br)s1
InChIInChI=1S/C16H14BrN3OS2/c1-20-15(9-11-5-3-2-4-6-11)18-19-16(20)22-10-12(21)13-7-8-14(17)23-13/h2-8H,9-10H2,1H3
InChIKeyRMZOHOSSJSLVNL-UHFFFAOYSA-N
XLogP4.20
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone with MolForge

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Related Compounds

1-(4-Fluorophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 666732
N-[2-(4-allyl-5-{[2-(4-bromophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2212788
2-[(5-Benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 2472504
2-[[4-(2-Phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2998691
1-(3-bromophenyl)-2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 666132
2-(4-Methyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 1071179
2-[[4-Ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]thio]-1-(4-methylphenyl)ethanone
CID 1941859
2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 2138929
N-[(4-allyl-5-{[2-(4-bromophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)methyl]-2-thiophenecarboxamide
CID 2213091
2-{[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}-1-(4-fluorophenyl)ethanone
CID 1192946
1,2-Diphenyl-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4668869
2-((4-Allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)thio)-1-phenylethanone
CID 949675

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone?
The IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone (CID 2571333) is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone.
What is the SMILES notation for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone?
The canonical SMILES for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone is Cn1c(Cc2ccccc2)nnc1SCC(=O)c1ccc(Br)s1.
What is the InChIKey of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone?
The InChIKey is RMZOHOSSJSLVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3OS2/c1-20-15(9-11-5-3-2-4-6-11)18-19-16(20)22-10-12(21)13-7-8-14(17)23-13/h2-8H,9-10H2,1H3.
What are the key properties of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone?
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone has a molecular weight of 408.35 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone is sourced from PubChem (CID 2571333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).