N-(2,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H24FN5OS — CID 5307604

IUPACN-(2,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C24H24FN5OS/c1-16-6-11-21(17(2)13-16)26-23(31)15-32-24-28-27-22(14-20-5-4-12-29(20)3)30(24)19-9-7-18(25)8-10-19/h4-13H,14-15H2,1-3H3,(H,26,31)
InChIKeyIIPFQUGUACJUBP-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.68
Rot. Bonds7

About N-(2,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5307604) has the molecular formula C24H24FN5OS and a molecular weight of 449.56 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5307604
Molecular FormulaC24H24FN5OS
Molecular Weight449.56 g/mol
Exact Mass449.17
IUPAC NameN-(2,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C24H24FN5OS/c1-16-6-11-21(17(2)13-16)26-23(31)15-32-24-28-27-22(14-20-5-4-12-29(20)3)30(24)19-9-7-18(25)8-10-19/h4-13H,14-15H2,1-3H3,(H,26,31)
InChIKeyIIPFQUGUACJUBP-UHFFFAOYSA-N
XLogP4.68
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5307604) is N-(2,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IIPFQUGUACJUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5OS/c1-16-6-11-21(17(2)13-16)26-23(31)15-32-24-28-27-22(14-20-5-4-12-29(20)3)30(24)19-9-7-18(25)8-10-19/h4-13H,14-15H2,1-3H3,(H,26,31).
What are the key properties of N-(2,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 449.56 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5307604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).