2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide

C16H19BrN4O2S — CID 3372705

IUPAC2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESO=C(CSc1n[nH]c(-c2cc(Br)ccc2O)n1)NC1CCCCC1
InChIInChI=1S/C16H19BrN4O2S/c17-10-6-7-13(22)12(8-10)15-19-16(21-20-15)24-9-14(23)18-11-4-2-1-3-5-11/h6-8,11,22H,1-5,9H2,(H,18,23)(H,19,20,21)
InChIKeyAAQPSZHRLODREE-UHFFFAOYSA-N
MW411.33 g/mol
LogP3.48
Rot. Bonds5

About 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide

2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (PubChem CID 3372705) has the molecular formula C16H19BrN4O2S and a molecular weight of 411.33 g/mol. Its IUPAC name is 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
PubChem CID3372705
Molecular FormulaC16H19BrN4O2S
Molecular Weight411.33 g/mol
Exact Mass410.04
IUPAC Name2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESO=C(CSc1n[nH]c(-c2cc(Br)ccc2O)n1)NC1CCCCC1
InChIInChI=1S/C16H19BrN4O2S/c17-10-6-7-13(22)12(8-10)15-19-16(21-20-15)24-9-14(23)18-11-4-2-1-3-5-11/h6-8,11,22H,1-5,9H2,(H,18,23)(H,19,20,21)
InChIKeyAAQPSZHRLODREE-UHFFFAOYSA-N
XLogP3.48
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide with MolForge

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Related Compounds

2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 137144629
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 137144485
N-cyclopentyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398848
1-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141186
N-cycloheptyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3906065
N-cyclooctyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5019410
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137144558
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
CID 5109617
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 137071222
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3552871
methyl 2-[[2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3874555
N-cyclooctyl-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18141239

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (CID 3372705) is 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is O=C(CSc1n[nH]c(-c2cc(Br)ccc2O)n1)NC1CCCCC1.
What is the InChIKey of 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The InChIKey is AAQPSZHRLODREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O2S/c17-10-6-7-13(22)12(8-10)15-19-16(21-20-15)24-9-14(23)18-11-4-2-1-3-5-11/h6-8,11,22H,1-5,9H2,(H,18,23)(H,19,20,21).
What are the key properties of 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide has a molecular weight of 411.33 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is sourced from PubChem (CID 3372705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).