3-(3-fluorophenyl)-N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide

C24H22FN5OS — CID 26403563

IUPAC3-(3-fluorophenyl)-N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCn1c(CCNC(=O)c2cccc(-c3cccc(F)c3)c2)nnc1SCc1ccccn1
InChIInChI=1S/C24H22FN5OS/c1-30-22(28-29-24(30)32-16-21-10-2-3-12-26-21)11-13-27-23(31)19-8-4-6-17(14-19)18-7-5-9-20(25)15-18/h2-10,12,14-15H,11,13,16H2,1H3,(H,27,31)
InChIKeyHEJIMJZMZPNTAQ-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.28
Rot. Bonds8

About 3-(3-fluorophenyl)-N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide

3-(3-fluorophenyl)-N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 26403563) has the molecular formula C24H22FN5OS and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID26403563
Molecular FormulaC24H22FN5OS
Molecular Weight447.54 g/mol
Exact Mass447.15
IUPAC Name3-(3-fluorophenyl)-N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCn1c(CCNC(=O)c2cccc(-c3cccc(F)c3)c2)nnc1SCc1ccccn1
InChIInChI=1S/C24H22FN5OS/c1-30-22(28-29-24(30)32-16-21-10-2-3-12-26-21)11-13-27-23(31)19-8-4-6-17(14-19)18-7-5-9-20(25)15-18/h2-10,12,14-15H,11,13,16H2,1H3,(H,27,31)
InChIKeyHEJIMJZMZPNTAQ-UHFFFAOYSA-N
XLogP4.28
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3-fluorophenyl)-N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide with MolForge

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Related Compounds

4-(4-fluorophenyl)-N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 26348541
3-fluoro-N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 26335912
N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-2,2-diphenylacetamide
CID 26359731
N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]pent-4-enamide
CID 42432645
3-(3,5-difluorophenyl)-N-(pyridin-2-ylmethyl)benzamide
CID 170360781
3-fluoro-N-[2-[6-(pyridin-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957577
N-[2-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-3,4,5-trimethoxybenzamide
CID 26350547
N-[2-[acetyl(pyridin-2-ylmethyl)amino]ethyl]-3-fluorobenzamide
CID 113055172
N-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 146126691
3-phenyl-N-(pyridin-2-ylmethyl)benzamide
CID 110724423
4-chloro-N-[2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 17019975
N-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide
CID 2221966

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 3-(3-fluorophenyl)-N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide (CID 26403563) is 3-(3-fluorophenyl)-N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 3-(3-fluorophenyl)-N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 3-(3-fluorophenyl)-N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide is Cn1c(CCNC(=O)c2cccc(-c3cccc(F)c3)c2)nnc1SCc1ccccn1.
What is the InChIKey of 3-(3-fluorophenyl)-N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is HEJIMJZMZPNTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5OS/c1-30-22(28-29-24(30)32-16-21-10-2-3-12-26-21)11-13-27-23(31)19-8-4-6-17(14-19)18-7-5-9-20(25)15-18/h2-10,12,14-15H,11,13,16H2,1H3,(H,27,31).
What are the key properties of 3-(3-fluorophenyl)-N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide?
3-(3-fluorophenyl)-N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 447.54 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 26403563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).