2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide

C22H23BrN4OS — CID 29172805

IUPAC2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESO=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)NC1CCCCC1
InChIInChI=1S/C22H23BrN4OS/c23-19-14-8-7-13-18(19)21-25-26-22(27(21)17-11-5-2-6-12-17)29-15-20(28)24-16-9-3-1-4-10-16/h2,5-8,11-14,16H,1,3-4,9-10,15H2,(H,24,28)
InChIKeyUSEQGRACWFXUAD-UHFFFAOYSA-N
MW471.42 g/mol
LogP5.24
Rot. Bonds6

About 2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide

2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (PubChem CID 29172805) has the molecular formula C22H23BrN4OS and a molecular weight of 471.42 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
PubChem CID29172805
Molecular FormulaC22H23BrN4OS
Molecular Weight471.42 g/mol
Exact Mass470.08
IUPAC Name2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESO=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)NC1CCCCC1
InChIInChI=1S/C22H23BrN4OS/c23-19-14-8-7-13-18(19)21-25-26-22(27(21)17-11-5-2-6-12-17)29-15-20(28)24-16-9-3-1-4-10-16/h2,5-8,11-14,16H,1,3-4,9-10,15H2,(H,24,28)
InChIKeyUSEQGRACWFXUAD-UHFFFAOYSA-N
XLogP5.24
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.42
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cycloheptyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 977665
N-cyclooctyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4265490
N-cyclooctyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41424269
N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1103616
2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 45134191
N-(3-bromophenyl)-2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 45134052
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 23406874
N-(cyclohexylcarbamoyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4813014
N-(cyclopentylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3679528
N-cyclohexyl-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163880
N-cyclohexyl-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058553
N-(4-methylcyclohexyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4793010

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The IUPAC name of 2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (CID 29172805) is 2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is O=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)NC1CCCCC1.
What is the InChIKey of 2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The InChIKey is USEQGRACWFXUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4OS/c23-19-14-8-7-13-18(19)21-25-26-22(27(21)17-11-5-2-6-12-17)29-15-20(28)24-16-9-3-1-4-10-16/h2,5-8,11-14,16H,1,3-4,9-10,15H2,(H,24,28).
What are the key properties of 2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide has a molecular weight of 471.42 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is sourced from PubChem (CID 29172805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).