2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide

C24H27FN4OS — CID 27957067

IUPAC2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
SMILESCC(C)c1ccc(CCNC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1
InChIInChI=1S/C24H27FN4OS/c1-16(2)18-9-7-17(8-10-18)13-14-26-22(30)15-31-24-28-27-23(29(24)19-11-12-19)20-5-3-4-6-21(20)25/h3-10,16,19H,11-15H2,1-2H3,(H,26,30)
InChIKeyYMXGZJSBVPCFSO-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.99
Rot. Bonds9

About 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide

2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide (PubChem CID 27957067) has the molecular formula C24H27FN4OS and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
PubChem CID27957067
Molecular FormulaC24H27FN4OS
Molecular Weight438.57 g/mol
Exact Mass438.19
IUPAC Name2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
SMILESCC(C)c1ccc(CCNC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1
InChIInChI=1S/C24H27FN4OS/c1-16(2)18-9-7-17(8-10-18)13-14-26-22(30)15-31-24-28-27-23(29(24)19-11-12-19)20-5-3-4-6-21(20)25/h3-10,16,19H,11-15H2,1-2H3,(H,26,30)
InChIKeyYMXGZJSBVPCFSO-UHFFFAOYSA-N
XLogP4.99
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7637082
N-[2-(4-chlorophenoxy)ethyl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33133626
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]acetamide
CID 2119660
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 3336658
N-[(2S)-butan-2-yl]-2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2427737
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 7637173
N-cycloheptyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7299148
4-cyclopropyl-3-(2-fluorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 47094853
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 3982093
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9268137
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 135724509
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 46620814

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide (CID 27957067) is 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide is CC(C)c1ccc(CCNC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1.
What is the InChIKey of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide?
The InChIKey is YMXGZJSBVPCFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4OS/c1-16(2)18-9-7-17(8-10-18)13-14-26-22(30)15-31-24-28-27-23(29(24)19-11-12-19)20-5-3-4-6-21(20)25/h3-10,16,19H,11-15H2,1-2H3,(H,26,30).
What are the key properties of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide?
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide has a molecular weight of 438.57 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 27957067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).