N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide

C24H25FN4O2S — CID 55355850

IUPACN-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1
InChIInChI=1S/C24H25FN4O2S/c1-24(2,3)22(31)26-16-10-8-15(9-11-16)20(30)14-32-23-28-27-21(29(23)17-12-13-17)18-6-4-5-7-19(18)25/h4-11,17H,12-14H2,1-3H3,(H,26,31)
InChIKeyDCYSYZJOZYUHTF-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.38
Rot. Bonds7

About N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide

N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide (PubChem CID 55355850) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide
PubChem CID55355850
Molecular FormulaC24H25FN4O2S
Molecular Weight452.56 g/mol
Exact Mass452.17
IUPAC NameN-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1
InChIInChI=1S/C24H25FN4O2S/c1-24(2,3)22(31)26-16-10-8-15(9-11-16)20(30)14-32-23-28-27-21(29(23)17-12-13-17)18-6-4-5-7-19(18)25/h4-11,17H,12-14H2,1-3H3,(H,26,31)
InChIKeyDCYSYZJOZYUHTF-UHFFFAOYSA-N
XLogP5.38
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide with MolForge

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Related Compounds

[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]urea
CID 31940051
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 24524082
N-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide
CID 7665942
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7637082
N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide
CID 33396698
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 8949854
N-[4-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]benzamide
CID 46818032
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 16507139
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 7637173
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16506982
N-cycloheptyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7299148
N-[4-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 8722614

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide (CID 55355850) is N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1.
What is the InChIKey of N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is DCYSYZJOZYUHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2S/c1-24(2,3)22(31)26-16-10-8-15(9-11-16)20(30)14-32-23-28-27-21(29(23)17-12-13-17)18-6-4-5-7-19(18)25/h4-11,17H,12-14H2,1-3H3,(H,26,31).
What are the key properties of N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide?
N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 452.56 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 55355850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).