2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide

C17H23BrN4OS — CID 8809393

IUPAC2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide
SMILESCC(C)CC[C@@H](C)NC(=O)CSc1n[nH]c(-c2ccccc2Br)n1
InChIInChI=1S/C17H23BrN4OS/c1-11(2)8-9-12(3)19-15(23)10-24-17-20-16(21-22-17)13-6-4-5-7-14(13)18/h4-7,11-12H,8-10H2,1-3H3,(H,19,23)(H,20,21,22)/t12-/m1/s1
InChIKeyQBECEUCHKUGVKB-GFCCVEGCSA-N
MW411.37 g/mol
LogP4.27
Rot. Bonds8

About 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide

2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide (PubChem CID 8809393) has the molecular formula C17H23BrN4OS and a molecular weight of 411.37 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide
PubChem CID8809393
Molecular FormulaC17H23BrN4OS
Molecular Weight411.37 g/mol
Exact Mass410.08
IUPAC Name2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide
SMILESCC(C)CC[C@@H](C)NC(=O)CSc1n[nH]c(-c2ccccc2Br)n1
InChIInChI=1S/C17H23BrN4OS/c1-11(2)8-9-12(3)19-15(23)10-24-17-20-16(21-22-17)13-6-4-5-7-14(13)18/h4-7,11-12H,8-10H2,1-3H3,(H,19,23)(H,20,21,22)/t12-/m1/s1
InChIKeyQBECEUCHKUGVKB-GFCCVEGCSA-N
XLogP4.27
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide with MolForge

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Related Compounds

2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
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CID 8566256
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CID 2085565
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CID 42894088
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7901361
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
CID 2547972
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 18079407
N-[(1S)-1-phenylethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7457349
N-benzyl-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
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2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-methoxyphenyl)ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide?
The IUPAC name of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide (CID 8809393) is 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide?
The canonical SMILES for 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide is CC(C)CC[C@@H](C)NC(=O)CSc1n[nH]c(-c2ccccc2Br)n1.
What is the InChIKey of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide?
The InChIKey is QBECEUCHKUGVKB-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23BrN4OS/c1-11(2)8-9-12(3)19-15(23)10-24-17-20-16(21-22-17)13-6-4-5-7-14(13)18/h4-7,11-12H,8-10H2,1-3H3,(H,19,23)(H,20,21,22)/t12-/m1/s1.
What are the key properties of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide?
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide has a molecular weight of 411.37 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide is sourced from PubChem (CID 8809393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).