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

C24H26BrN5OS — CID 3634024

IUPAC2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-3-methylbutan-2-yl)acetamide
SMILESCC(C)C(C)(C#N)NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1
InChIInChI=1S/C24H26BrN5OS/c1-17(2)24(3,16-26)27-21(31)15-32-23-29-28-22(19-9-11-20(25)12-10-19)30(23)14-13-18-7-5-4-6-8-18/h4-12,17H,13-15H2,1-3H3,(H,27,31)
InChIKeyLILQCLRZSFPBLD-UHFFFAOYSA-N
MW512.48 g/mol
LogP5.10
Rot. Bonds9

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

2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-3-methylbutan-2-yl)acetamide (PubChem CID 3634024) has the molecular formula C24H26BrN5OS and a molecular weight of 512.48 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-3-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-3-methylbutan-2-yl)acetamide
PubChem CID3634024
Molecular FormulaC24H26BrN5OS
Molecular Weight512.48 g/mol
Exact Mass511.10
IUPAC Name2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-3-methylbutan-2-yl)acetamide
SMILESCC(C)C(C)(C#N)NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1
InChIInChI=1S/C24H26BrN5OS/c1-17(2)24(3,16-26)27-21(31)15-32-23-29-28-22(19-9-11-20(25)12-10-19)30(23)14-13-18-7-5-4-6-8-18/h4-12,17H,13-15H2,1-3H3,(H,27,31)
InChIKeyLILQCLRZSFPBLD-UHFFFAOYSA-N
XLogP5.10
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.48
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide
CID 16508195
2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2083090
2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 16508205
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2615943
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7146296
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7146297
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2080823
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2575102
N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55393423
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7989205
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2111655
N-(2-cyano-3-methylbutan-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4039778

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-cyano-3-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-3-methylbutan-2-yl)acetamide (CID 3634024) is 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-3-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-3-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-3-methylbutan-2-yl)acetamide is CC(C)C(C)(C#N)NC(=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-cyano-3-methylbutan-2-yl)acetamide?
The InChIKey is LILQCLRZSFPBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN5OS/c1-17(2)24(3,16-26)27-21(31)15-32-23-29-28-22(19-9-11-20(25)12-10-19)30(23)14-13-18-7-5-4-6-8-18/h4-12,17H,13-15H2,1-3H3,(H,27,31).
What are the key properties of 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-3-methylbutan-2-yl)acetamide?
2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-3-methylbutan-2-yl)acetamide has a molecular weight of 512.48 g/mol, XLogP of 5.10, 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-cyano-3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 3634024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).