2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide

C26H24FN5O2S — CID 112784936

IUPAC2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C)c1ccccc1
InChIInChI=1S/C26H24FN5O2S/c1-17(18-8-4-3-5-9-18)28-25(34)21-10-6-7-11-22(21)29-23(33)16-35-26-31-30-24(32(26)2)19-12-14-20(27)15-13-19/h3-15,17H,16H2,1-2H3,(H,28,34)(H,29,33)
InChIKeyPQWIAKRGPPMJMZ-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.84
Rot. Bonds8

About 2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide

2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide (PubChem CID 112784936) has the molecular formula C26H24FN5O2S and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide
PubChem CID112784936
Molecular FormulaC26H24FN5O2S
Molecular Weight489.58 g/mol
Exact Mass489.16
IUPAC Name2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C)c1ccccc1
InChIInChI=1S/C26H24FN5O2S/c1-17(18-8-4-3-5-9-18)28-25(34)21-10-6-7-11-22(21)29-23(33)16-35-26-31-30-24(32(26)2)19-12-14-20(27)15-13-19/h3-15,17H,16H2,1-2H3,(H,28,34)(H,29,33)
InChIKeyPQWIAKRGPPMJMZ-UHFFFAOYSA-N
XLogP4.84
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide with MolForge

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Related Compounds

2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 41048500
N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500533
N-(2-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2623213
2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 16518695
2-fluoro-N-[(1S)-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553611
2-[[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 41425550
N-(4-fluorophenyl)-2-[[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 27942660
2-chloro-N-[4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 1344924
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2045875
2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 7595701
N-[(1S)-1-phenylethyl]-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7352452
2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 2562636

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide?
The IUPAC name of 2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide (CID 112784936) is 2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide?
The canonical SMILES for 2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide is CC(NC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C)c1ccccc1.
What is the InChIKey of 2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide?
The InChIKey is PQWIAKRGPPMJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2S/c1-17(18-8-4-3-5-9-18)28-25(34)21-10-6-7-11-22(21)29-23(33)16-35-26-31-30-24(32(26)2)19-12-14-20(27)15-13-19/h3-15,17H,16H2,1-2H3,(H,28,34)(H,29,33).
What are the key properties of 2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide?
2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide has a molecular weight of 489.58 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 112784936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).