2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide

C21H23BrN4O2S — CID 42979201

IUPAC2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
SMILESCC(Sc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1)C(=O)NC1CCCC1
InChIInChI=1S/C21H23BrN4O2S/c1-14(20(27)23-16-9-5-6-10-16)29-21-25-24-19(17-11-12-18(22)28-17)26(21)13-15-7-3-2-4-8-15/h2-4,7-8,11-12,14,16H,5-6,9-10,13H2,1H3,(H,23,27)
InChIKeyHDEGIZWZNIUPTG-UHFFFAOYSA-N
MW475.41 g/mol
LogP4.89
Rot. Bonds7

About 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide

2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide (PubChem CID 42979201) has the molecular formula C21H23BrN4O2S and a molecular weight of 475.41 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
PubChem CID42979201
Molecular FormulaC21H23BrN4O2S
Molecular Weight475.41 g/mol
Exact Mass474.07
IUPAC Name2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
SMILESCC(Sc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1)C(=O)NC1CCCC1
InChIInChI=1S/C21H23BrN4O2S/c1-14(20(27)23-16-9-5-6-10-16)29-21-25-24-19(17-11-12-18(22)28-17)26(21)13-15-7-3-2-4-8-15/h2-4,7-8,11-12,14,16H,5-6,9-10,13H2,1H3,(H,23,27)
InChIKeyHDEGIZWZNIUPTG-UHFFFAOYSA-N
XLogP4.89
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.41
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide with MolForge

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Related Compounds

2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 42977814
(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
CID 7988699
(2S)-2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7284027
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 42979314
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylpropanamide
CID 18080306
(2S)-N-cyclopentyl-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7265943
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7269736
(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
CID 8933148
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 18080389
N-cyclopentyl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78628306
(2S)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide
CID 8885926
4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole
CID 18284850

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide (CID 42979201) is 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide is CC(Sc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1)C(=O)NC1CCCC1.
What is the InChIKey of 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide?
The InChIKey is HDEGIZWZNIUPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O2S/c1-14(20(27)23-16-9-5-6-10-16)29-21-25-24-19(17-11-12-18(22)28-17)26(21)13-15-7-3-2-4-8-15/h2-4,7-8,11-12,14,16H,5-6,9-10,13H2,1H3,(H,23,27).
What are the key properties of 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide?
2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide has a molecular weight of 475.41 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide is sourced from PubChem (CID 42979201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).