2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide

C17H16Br2N4O2S — CID 19725215

IUPAC2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
SMILESCC(C)n1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(Br)o1
InChIInChI=1S/C17H16Br2N4O2S/c1-10(2)23-16(13-7-8-14(19)25-13)21-22-17(23)26-9-15(24)20-12-5-3-11(18)4-6-12/h3-8,10H,9H2,1-2H3,(H,20,24)
InChIKeyUMBUHLBFOOAXBY-UHFFFAOYSA-N
MW500.22 g/mol
LogP5.37
Rot. Bonds6

About 2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide

2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide (PubChem CID 19725215) has the molecular formula C17H16Br2N4O2S and a molecular weight of 500.22 g/mol. Its IUPAC name is 2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
PubChem CID19725215
Molecular FormulaC17H16Br2N4O2S
Molecular Weight500.22 g/mol
Exact Mass497.94
IUPAC Name2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
SMILESCC(C)n1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(Br)o1
InChIInChI=1S/C17H16Br2N4O2S/c1-10(2)23-16(13-7-8-14(19)25-13)21-22-17(23)26-9-15(24)20-12-5-3-11(18)4-6-12/h3-8,10H,9H2,1-2H3,(H,20,24)
InChIKeyUMBUHLBFOOAXBY-UHFFFAOYSA-N
XLogP5.37
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.22
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19725234
2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 19725271
2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide
CID 19725300
dimethyl 5-[[2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 19725257
2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 19725231
2-[[5-(5-bromofuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 19725061
N-(4-bromophenyl)-2-[(5-ethyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716828
2-[[5-(5-bromofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19724748
propan-2-yl 2-[[2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19725199
methyl 2-[[2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19725204
N-(4-acetylphenyl)-2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19724944
2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 19725296

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide (CID 19725215) is 2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide is CC(C)n1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(Br)o1.
What is the InChIKey of 2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The InChIKey is UMBUHLBFOOAXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2N4O2S/c1-10(2)23-16(13-7-8-14(19)25-13)21-22-17(23)26-9-15(24)20-12-5-3-11(18)4-6-12/h3-8,10H,9H2,1-2H3,(H,20,24).
What are the key properties of 2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide has a molecular weight of 500.22 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 19725215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).