3-(2-bromophenyl)sulfanyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]propanamide

C20H27BrN4OS2 — CID 55913115

IUPAC3-(2-bromophenyl)sulfanyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]propanamide
SMILESCSc1nnc(CCCNC(=O)CCSc2ccccc2Br)n1C1CCCC1
InChIInChI=1S/C20H27BrN4OS2/c1-27-20-24-23-18(25(20)15-7-2-3-8-15)11-6-13-22-19(26)12-14-28-17-10-5-4-9-16(17)21/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3,(H,22,26)
InChIKeyYPGQOARBSKCEJU-UHFFFAOYSA-N
MW483.50 g/mol
LogP5.11
Rot. Bonds10

About 3-(2-bromophenyl)sulfanyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]propanamide

3-(2-bromophenyl)sulfanyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]propanamide (PubChem CID 55913115) has the molecular formula C20H27BrN4OS2 and a molecular weight of 483.50 g/mol. Its IUPAC name is 3-(2-bromophenyl)sulfanyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]propanamide.

Molecular Properties

Compound Name3-(2-bromophenyl)sulfanyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]propanamide
PubChem CID55913115
Molecular FormulaC20H27BrN4OS2
Molecular Weight483.50 g/mol
Exact Mass482.08
IUPAC Name3-(2-bromophenyl)sulfanyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]propanamide
SMILESCSc1nnc(CCCNC(=O)CCSc2ccccc2Br)n1C1CCCC1
InChIInChI=1S/C20H27BrN4OS2/c1-27-20-24-23-18(25(20)15-7-2-3-8-15)11-6-13-22-19(26)12-14-28-17-10-5-4-9-16(17)21/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3,(H,22,26)
InChIKeyYPGQOARBSKCEJU-UHFFFAOYSA-N
XLogP5.11
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.50
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(2-bromophenyl)sulfanyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]propanamide with MolForge

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Related Compounds

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-thiophen-2-ylpropanamide
CID 78813119
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]benzamide
CID 51213819
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(4-fluorophenyl)acetamide
CID 51213824
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-thiophen-3-ylpropanamide
CID 55396180
3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoylamino]propanoic acid
CID 122000614
1-(2-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea
CID 51290563
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(4-fluorophenyl)urea
CID 51250456
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 55396152
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 55396089
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide
CID 55408313
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]pyridine-3-carboxamide
CID 51213813
N-[2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 55408315

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)sulfanyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]propanamide?
The IUPAC name of 3-(2-bromophenyl)sulfanyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]propanamide (CID 55913115) is 3-(2-bromophenyl)sulfanyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]propanamide.
What is the SMILES notation for 3-(2-bromophenyl)sulfanyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]propanamide?
The canonical SMILES for 3-(2-bromophenyl)sulfanyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]propanamide is CSc1nnc(CCCNC(=O)CCSc2ccccc2Br)n1C1CCCC1.
What is the InChIKey of 3-(2-bromophenyl)sulfanyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]propanamide?
The InChIKey is YPGQOARBSKCEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN4OS2/c1-27-20-24-23-18(25(20)15-7-2-3-8-15)11-6-13-22-19(26)12-14-28-17-10-5-4-9-16(17)21/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3,(H,22,26).
What are the key properties of 3-(2-bromophenyl)sulfanyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]propanamide?
3-(2-bromophenyl)sulfanyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]propanamide has a molecular weight of 483.50 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)sulfanyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]propanamide is sourced from PubChem (CID 55913115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).