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

C21H20BrN5OS — CID 16508195

IUPAC2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide
SMILESN#CCCNC(=O)CSc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1
InChIInChI=1S/C21H20BrN5OS/c22-18-9-7-17(8-10-18)20-25-26-21(29-15-19(28)24-13-4-12-23)27(20)14-11-16-5-2-1-3-6-16/h1-3,5-10H,4,11,13-15H2,(H,24,28)
InChIKeyYDPHJDQELGJLGL-UHFFFAOYSA-N
MW470.40 g/mol
LogP4.07
Rot. Bonds9

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

2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide (PubChem CID 16508195) has the molecular formula C21H20BrN5OS and a molecular weight of 470.40 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide
PubChem CID16508195
Molecular FormulaC21H20BrN5OS
Molecular Weight470.40 g/mol
Exact Mass469.06
IUPAC Name2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide
SMILESN#CCCNC(=O)CSc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1
InChIInChI=1S/C21H20BrN5OS/c22-18-9-7-17(8-10-18)20-25-26-21(29-15-19(28)24-13-4-12-23)27(20)14-11-16-5-2-1-3-6-16/h1-3,5-10H,4,11,13-15H2,(H,24,28)
InChIKeyYDPHJDQELGJLGL-UHFFFAOYSA-N
XLogP4.07
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 16508205
2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 3634024
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)acetamide
CID 7988889
2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2482787
N-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16508423
2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7634280
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 7146344
N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8871021
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide
CID 4794524
2-[[4-benzyl-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 20896466
N-[(3-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16508428
4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 7278257

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide (CID 16508195) is 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide is N#CCCNC(=O)CSc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide?
The InChIKey is YDPHJDQELGJLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5OS/c22-18-9-7-17(8-10-18)20-25-26-21(29-15-19(28)24-13-4-12-23)27(20)14-11-16-5-2-1-3-6-16/h1-3,5-10H,4,11,13-15H2,(H,24,28).
What are the key properties of 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide?
2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide has a molecular weight of 470.40 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 16508195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).