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

C24H24FN5OS — CID 5309409

IUPACN-(4-ethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H24FN5OS/c1-3-17-6-10-19(11-7-17)26-23(31)16-32-24-28-27-22(15-21-5-4-14-29(21)2)30(24)20-12-8-18(25)9-13-20/h4-14H,3,15-16H2,1-2H3,(H,26,31)
InChIKeyKMDMLBGEGIYWMJ-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.63
Rot. Bonds8

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

N-(4-ethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5309409) has the molecular formula C24H24FN5OS and a molecular weight of 449.56 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5309409
Molecular FormulaC24H24FN5OS
Molecular Weight449.56 g/mol
Exact Mass449.17
IUPAC NameN-(4-ethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H24FN5OS/c1-3-17-6-10-19(11-7-17)26-23(31)16-32-24-28-27-22(15-21-5-4-14-29(21)2)30(24)20-12-8-18(25)9-13-20/h4-14H,3,15-16H2,1-2H3,(H,26,31)
InChIKeyKMDMLBGEGIYWMJ-UHFFFAOYSA-N
XLogP4.63
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-difluorophenyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1265808
2-((4-ET-5-(2-Pyrazinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-fluorophenyl)acetamide
CID 1994361
N-(2,5-Dimethylphenyl)-2-{[4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 663112
2-((4-ET-5-(2-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methylphenyl)acetamide
CID 1990711
(5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-[4-(2H-tetrazol-5-yl)anilino]-4-pyridinyl]methylidene]-1,3-thiazolidin-4-one
CID 134135115
4-ethyl-3-[(4-fluorobenzyl)sulfanyl]-5-[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4H-1,2,4-triazole
CID 2768229
N-(2,4-Dimethylphenyl)-2-{[4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 5307604
N-(4-Fluorophenyl)-2-({5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-YL}sulfanyl)acetamide
CID 5307605
N-(2,4-dimethylphenyl)-2-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetamide
CID 854427
2-(5-Pyridin-3-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-N-m-tolyl-acetamide
CID 856100
N-(3-methylphenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 863993
N-(2-Ethyl-phenyl)-2-(5-pyridin-3-yl-1H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 864781

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5309409) is N-(4-ethylphenyl)-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-(4-ethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KMDMLBGEGIYWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5OS/c1-3-17-6-10-19(11-7-17)26-23(31)16-32-24-28-27-22(15-21-5-4-14-29(21)2)30(24)20-12-8-18(25)9-13-20/h4-14H,3,15-16H2,1-2H3,(H,26,31).
What are the key properties of N-(4-ethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-ethylphenyl)-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 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5309409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).