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

C24H20FN5O2S — CID 46829100

IUPAC4-[[2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20FN5O2S/c1-26-23(32)17-7-11-19(12-8-17)27-21(31)15-33-24-29-28-22(16-5-3-2-4-6-16)30(24)20-13-9-18(25)10-14-20/h2-14H,15H2,1H3,(H,26,32)(H,27,31)
InChIKeyRFGHSPLSHPBXEI-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.16
Rot. Bonds7

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

4-[[2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide (PubChem CID 46829100) has the molecular formula C24H20FN5O2S and a molecular weight of 461.52 g/mol. Its IUPAC name is 4-[[2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
PubChem CID46829100
Molecular FormulaC24H20FN5O2S
Molecular Weight461.52 g/mol
Exact Mass461.13
IUPAC Name4-[[2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20FN5O2S/c1-26-23(32)17-7-11-19(12-8-17)27-21(31)15-33-24-29-28-22(16-5-3-2-4-6-16)30(24)20-13-9-18(25)10-14-20/h2-14H,15H2,1H3,(H,26,32)(H,27,31)
InChIKeyRFGHSPLSHPBXEI-UHFFFAOYSA-N
XLogP4.16
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126114683
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 35960322
N-(2,6-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16532097
N-(2-ethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1317238
N-tert-butyl-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2585981
2-[[4-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126110598
N-(2-acetylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4852750
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4274639
N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30599192
N-(2,5-difluorophenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35589853
4-[[[2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]methyl]-N-methylbenzamide
CID 46436447
N-[4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-2-methylpropanamide
CID 26907108

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide (CID 46829100) is 4-[[2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide is CNC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide?
The InChIKey is RFGHSPLSHPBXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O2S/c1-26-23(32)17-7-11-19(12-8-17)27-21(31)15-33-24-29-28-22(16-5-3-2-4-6-16)30(24)20-13-9-18(25)10-14-20/h2-14H,15H2,1H3,(H,26,32)(H,27,31).
What are the key properties of 4-[[2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide?
4-[[2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide has a molecular weight of 461.52 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide is sourced from PubChem (CID 46829100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).