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

C19H18FN5O2S — CID 41172321

IUPACN-(2-fluoro-5-methylphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCc1ccc(F)c(NC(=O)c2cccc(NC(=O)CSc3nncn3C)c2)c1
InChIInChI=1S/C19H18FN5O2S/c1-12-6-7-15(20)16(8-12)23-18(27)13-4-3-5-14(9-13)22-17(26)10-28-19-24-21-11-25(19)2/h3-9,11H,10H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyBIXLVQGILGDBLE-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.25
Rot. Bonds6

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

N-(2-fluoro-5-methylphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 41172321) has the molecular formula C19H18FN5O2S and a molecular weight of 399.45 g/mol. Its IUPAC name is N-(2-fluoro-5-methylphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(2-fluoro-5-methylphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID41172321
Molecular FormulaC19H18FN5O2S
Molecular Weight399.45 g/mol
Exact Mass399.12
IUPAC NameN-(2-fluoro-5-methylphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCc1ccc(F)c(NC(=O)c2cccc(NC(=O)CSc3nncn3C)c2)c1
InChIInChI=1S/C19H18FN5O2S/c1-12-6-7-15(20)16(8-12)23-18(27)13-4-3-5-14(9-13)22-17(26)10-28-19-24-21-11-25(19)2/h3-9,11H,10H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyBIXLVQGILGDBLE-UHFFFAOYSA-N
XLogP3.25
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(2-hydroxy-4-methylphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 46520801
N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 38294343
N-(3-methylbutan-2-yl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 51153959
N-(2-ethoxyphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 42989411
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2385860
N-(3-fluorophenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 9072418
N-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 26022594
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 26080594
N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 56586412
N-benzhydryl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 39677159
N-(1-cyclopropylethyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 55385135
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 55382710

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-5-methylphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-(2-fluoro-5-methylphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (CID 41172321) is N-(2-fluoro-5-methylphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-(2-fluoro-5-methylphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-(2-fluoro-5-methylphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is Cc1ccc(F)c(NC(=O)c2cccc(NC(=O)CSc3nncn3C)c2)c1.
What is the InChIKey of N-(2-fluoro-5-methylphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is BIXLVQGILGDBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2S/c1-12-6-7-15(20)16(8-12)23-18(27)13-4-3-5-14(9-13)22-17(26)10-28-19-24-21-11-25(19)2/h3-9,11H,10H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of N-(2-fluoro-5-methylphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
N-(2-fluoro-5-methylphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 399.45 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-5-methylphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 41172321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).