N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide

C25H22FN5O2S — CID 40998880

IUPACN-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1cccc(-n2c(CNC(=O)c3ccccc3)nnc2SCC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C25H22FN5O2S/c1-17-6-5-9-21(14-17)31-22(15-27-24(33)18-7-3-2-4-8-18)29-30-25(31)34-16-23(32)28-20-12-10-19(26)11-13-20/h2-14H,15-16H2,1H3,(H,27,33)(H,28,32)
InChIKeyXGAKDWAMSZSVQW-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.38
Rot. Bonds8

About N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide

N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 40998880) has the molecular formula C25H22FN5O2S and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID40998880
Molecular FormulaC25H22FN5O2S
Molecular Weight475.55 g/mol
Exact Mass475.15
IUPAC NameN-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1cccc(-n2c(CNC(=O)c3ccccc3)nnc2SCC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C25H22FN5O2S/c1-17-6-5-9-21(14-17)31-22(15-27-24(33)18-7-3-2-4-8-18)29-30-25(31)34-16-23(32)28-20-12-10-19(26)11-13-20/h2-14H,15-16H2,1H3,(H,27,33)(H,28,32)
InChIKeyXGAKDWAMSZSVQW-UHFFFAOYSA-N
XLogP4.38
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide with MolForge

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Related Compounds

N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 40826812
4-tert-butyl-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912067
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827421
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide
CID 44912188
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 40999019
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 20865110
N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 40826904
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 5048756
ethyl 4-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44912711
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 4173166
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 23961746
2-fluoro-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5052899

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 40998880) is N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is Cc1cccc(-n2c(CNC(=O)c3ccccc3)nnc2SCC(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is XGAKDWAMSZSVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2S/c1-17-6-5-9-21(14-17)31-22(15-27-24(33)18-7-3-2-4-8-18)29-30-25(31)34-16-23(32)28-20-12-10-19(26)11-13-20/h2-14H,15-16H2,1H3,(H,27,33)(H,28,32).
What are the key properties of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 475.55 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 40998880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).