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

C21H20BrClN4OS — CID 16500783

IUPACN-(2-bromophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)Nc1ccccc1Br
InChIInChI=1S/C21H20BrClN4OS/c22-16-10-4-6-12-18(16)24-19(28)13-29-21-26-25-20(15-9-3-5-11-17(15)23)27(21)14-7-1-2-8-14/h3-6,9-12,14H,1-2,7-8,13H2,(H,24,28)
InChIKeyMGOLWGFXUWMSEH-UHFFFAOYSA-N
MW491.84 g/mol
LogP6.21
Rot. Bonds6

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

N-(2-bromophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16500783) has the molecular formula C21H20BrClN4OS and a molecular weight of 491.84 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16500783
Molecular FormulaC21H20BrClN4OS
Molecular Weight491.84 g/mol
Exact Mass490.02
IUPAC NameN-(2-bromophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)Nc1ccccc1Br
InChIInChI=1S/C21H20BrClN4OS/c22-16-10-4-6-12-18(16)24-19(28)13-29-21-26-25-20(15-9-3-5-11-17(15)23)27(21)14-7-1-2-8-14/h3-6,9-12,14H,1-2,7-8,13H2,(H,24,28)
InChIKeyMGOLWGFXUWMSEH-UHFFFAOYSA-N
XLogP6.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.84
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 42964777
N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500730
N-(4-acetamidophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500782
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9264704
N-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16571736
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 40753676
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 24566709
N-(3-chloro-2-methylphenyl)-2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19213251
N-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500683
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2387903
N-(2-bromophenyl)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16586072
N-(2-chlorophenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7417100

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16500783) is N-(2-bromophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)Nc1ccccc1Br.
What is the InChIKey of N-(2-bromophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MGOLWGFXUWMSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN4OS/c22-16-10-4-6-12-18(16)24-19(28)13-29-21-26-25-20(15-9-3-5-11-17(15)23)27(21)14-7-1-2-8-14/h3-6,9-12,14H,1-2,7-8,13H2,(H,24,28).
What are the key properties of N-(2-bromophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-bromophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 491.84 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16500783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).