N-(4-fluorophenyl)-2-[methyl-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide

C20H20FN5O2S — CID 7257745

IUPACN-(4-fluorophenyl)-2-[methyl-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
SMILESCc1ccccc1-n1cnnc1SCC(=O)N(C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H20FN5O2S/c1-14-5-3-4-6-17(14)26-13-22-24-20(26)29-12-19(28)25(2)11-18(27)23-16-9-7-15(21)8-10-16/h3-10,13H,11-12H2,1-2H3,(H,23,27)
InChIKeyIOTIYFYHBPLAGJ-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.90
Rot. Bonds7

About N-(4-fluorophenyl)-2-[methyl-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide

N-(4-fluorophenyl)-2-[methyl-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide (PubChem CID 7257745) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[methyl-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[methyl-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
PubChem CID7257745
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC NameN-(4-fluorophenyl)-2-[methyl-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
SMILESCc1ccccc1-n1cnnc1SCC(=O)N(C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H20FN5O2S/c1-14-5-3-4-6-17(14)26-13-22-24-20(26)29-12-19(28)25(2)11-18(27)23-16-9-7-15(21)8-10-16/h3-10,13H,11-12H2,1-2H3,(H,23,27)
InChIKeyIOTIYFYHBPLAGJ-UHFFFAOYSA-N
XLogP2.90
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[methyl-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[methyl-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide (CID 7257745) is N-(4-fluorophenyl)-2-[methyl-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[methyl-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[methyl-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide is Cc1ccccc1-n1cnnc1SCC(=O)N(C)CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[methyl-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
The InChIKey is IOTIYFYHBPLAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c1-14-5-3-4-6-17(14)26-13-22-24-20(26)29-12-19(28)25(2)11-18(27)23-16-9-7-15(21)8-10-16/h3-10,13H,11-12H2,1-2H3,(H,23,27).
What are the key properties of N-(4-fluorophenyl)-2-[methyl-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide?
N-(4-fluorophenyl)-2-[methyl-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide has a molecular weight of 413.48 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[methyl-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 7257745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).