4-[[[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]methyl]-N-methylbenzamide

C26H24FN5O2S — CID 46436447

IUPAC4-[[[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C26H24FN5O2S/c1-28-25(34)20-10-8-18(9-11-20)16-31(2)23(33)17-35-26-30-29-24(19-12-14-21(27)15-13-19)32(26)22-6-4-3-5-7-22/h3-15H,16-17H2,1-2H3,(H,28,34)
InChIKeyRURZILXOFBWQQE-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.18
Rot. Bonds8

About 4-[[[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]methyl]-N-methylbenzamide

4-[[[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]methyl]-N-methylbenzamide (PubChem CID 46436447) has the molecular formula C26H24FN5O2S and a molecular weight of 489.58 g/mol. Its IUPAC name is 4-[[[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]methyl]-N-methylbenzamide
PubChem CID46436447
Molecular FormulaC26H24FN5O2S
Molecular Weight489.58 g/mol
Exact Mass489.16
IUPAC Name4-[[[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C26H24FN5O2S/c1-28-25(34)20-10-8-18(9-11-20)16-31(2)23(33)17-35-26-30-29-24(19-12-14-21(27)15-13-19)32(26)22-6-4-3-5-7-22/h3-15H,16-17H2,1-2H3,(H,28,34)
InChIKeyRURZILXOFBWQQE-UHFFFAOYSA-N
XLogP4.18
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16518564
N-[(4-fluorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112781856
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 55675292
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 35960322
4-[[2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
CID 46829100
N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536338
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 24566048
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16513944
N-[2-(dimethylamino)-2-phenylethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784131
N-(1-cyanopropan-2-yl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 56523570
N-[1-(3,4-difluorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 46513010
1-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1345738

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]methyl]-N-methylbenzamide (CID 46436447) is 4-[[[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)C(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of 4-[[[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]methyl]-N-methylbenzamide?
The InChIKey is RURZILXOFBWQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2S/c1-28-25(34)20-10-8-18(9-11-20)16-31(2)23(33)17-35-26-30-29-24(19-12-14-21(27)15-13-19)32(26)22-6-4-3-5-7-22/h3-15H,16-17H2,1-2H3,(H,28,34).
What are the key properties of 4-[[[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]methyl]-N-methylbenzamide?
4-[[[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]methyl]-N-methylbenzamide has a molecular weight of 489.58 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 46436447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).