2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bromophenyl)ethyl]acetamide

C22H23BrN4OS — CID 112785601

IUPAC2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bromophenyl)ethyl]acetamide
SMILESCC(NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccccc1Br
InChIInChI=1S/C22H23BrN4OS/c1-15(18-9-5-6-10-19(18)23)24-20(28)14-29-22-26-25-21(17-11-12-17)27(22)13-16-7-3-2-4-8-16/h2-10,15,17H,11-14H2,1H3,(H,24,28)
InChIKeyPIHJGANYESASPV-UHFFFAOYSA-N
MW471.42 g/mol
LogP4.94
Rot. Bonds8

About 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bromophenyl)ethyl]acetamide

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bromophenyl)ethyl]acetamide (PubChem CID 112785601) has the molecular formula C22H23BrN4OS and a molecular weight of 471.42 g/mol. Its IUPAC name is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bromophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bromophenyl)ethyl]acetamide
PubChem CID112785601
Molecular FormulaC22H23BrN4OS
Molecular Weight471.42 g/mol
Exact Mass470.08
IUPAC Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bromophenyl)ethyl]acetamide
SMILESCC(NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccccc1Br
InChIInChI=1S/C22H23BrN4OS/c1-15(18-9-5-6-10-19(18)23)24-20(28)14-29-22-26-25-21(17-11-12-17)27(22)13-16-7-3-2-4-8-16/h2-10,15,17H,11-14H2,1H3,(H,24,28)
InChIKeyPIHJGANYESASPV-UHFFFAOYSA-N
XLogP4.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.42
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bromophenyl)ethyl]acetamide with MolForge

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Related Compounds

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7442701
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 26010312
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 8723737
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764023
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 7989156
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2S)-butan-2-yl]phenyl]acetamide
CID 7989157
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide
CID 9451251
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2111655
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-bromophenyl)methyl]-N-methylacetamide
CID 30475733
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
CID 1457445
3-[[2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]propanoic acid
CID 120516768
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9027657

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bromophenyl)ethyl]acetamide?
The IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bromophenyl)ethyl]acetamide (CID 112785601) is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bromophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bromophenyl)ethyl]acetamide?
The canonical SMILES for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bromophenyl)ethyl]acetamide is CC(NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccccc1Br.
What is the InChIKey of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bromophenyl)ethyl]acetamide?
The InChIKey is PIHJGANYESASPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4OS/c1-15(18-9-5-6-10-19(18)23)24-20(28)14-29-22-26-25-21(17-11-12-17)27(22)13-16-7-3-2-4-8-16/h2-10,15,17H,11-14H2,1H3,(H,24,28).
What are the key properties of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bromophenyl)ethyl]acetamide?
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bromophenyl)ethyl]acetamide has a molecular weight of 471.42 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bromophenyl)ethyl]acetamide is sourced from PubChem (CID 112785601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).