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

C20H20FN5O2S2 — CID 3164629

IUPAC2-fluoro-N-[[4-methyl-5-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCSc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1C
InChIInChI=1S/C20H20FN5O2S2/c1-26-17(11-22-19(28)13-7-3-4-8-14(13)21)24-25-20(26)30-12-18(27)23-15-9-5-6-10-16(15)29-2/h3-10H,11-12H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyGTGCGUCHPYXPOZ-UHFFFAOYSA-N
MW445.55 g/mol
LogP3.34
Rot. Bonds8

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

2-fluoro-N-[[4-methyl-5-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 3164629) has the molecular formula C20H20FN5O2S2 and a molecular weight of 445.55 g/mol. Its IUPAC name is 2-fluoro-N-[[4-methyl-5-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[4-methyl-5-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID3164629
Molecular FormulaC20H20FN5O2S2
Molecular Weight445.55 g/mol
Exact Mass445.10
IUPAC Name2-fluoro-N-[[4-methyl-5-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCSc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1C
InChIInChI=1S/C20H20FN5O2S2/c1-26-17(11-22-19(28)13-7-3-4-8-14(13)21)24-25-20(26)30-12-18(27)23-15-9-5-6-10-16(15)29-2/h3-10H,11-12H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyGTGCGUCHPYXPOZ-UHFFFAOYSA-N
XLogP3.34
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[4-methyl-5-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2-fluoro-N-[[4-methyl-5-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 3164629) is 2-fluoro-N-[[4-methyl-5-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[4-methyl-5-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[4-methyl-5-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is CSc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1C.
What is the InChIKey of 2-fluoro-N-[[4-methyl-5-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is GTGCGUCHPYXPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S2/c1-26-17(11-22-19(28)13-7-3-4-8-14(13)21)24-25-20(26)30-12-18(27)23-15-9-5-6-10-16(15)29-2/h3-10H,11-12H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of 2-fluoro-N-[[4-methyl-5-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
2-fluoro-N-[[4-methyl-5-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 445.55 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[4-methyl-5-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 3164629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).