2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide

C22H19FN4OS — CID 40670109

IUPAC2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
SMILESC[C@H](NC(=O)CSc1nncn1-c1ccccc1F)c1cccc2ccccc12
InChIInChI=1S/C22H19FN4OS/c1-15(17-10-6-8-16-7-2-3-9-18(16)17)25-21(28)13-29-22-26-24-14-27(22)20-12-5-4-11-19(20)23/h2-12,14-15H,13H2,1H3,(H,25,28)/t15-/m0/s1
InChIKeyMJICSXLBNCMYAE-HNNXBMFYSA-N
MW406.49 g/mol
LogP4.53
Rot. Bonds6

About 2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide

2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide (PubChem CID 40670109) has the molecular formula C22H19FN4OS and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
PubChem CID40670109
Molecular FormulaC22H19FN4OS
Molecular Weight406.49 g/mol
Exact Mass406.13
IUPAC Name2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
SMILESC[C@H](NC(=O)CSc1nncn1-c1ccccc1F)c1cccc2ccccc12
InChIInChI=1S/C22H19FN4OS/c1-15(17-10-6-8-16-7-2-3-9-18(16)17)25-21(28)13-29-22-26-24-14-27(22)20-12-5-4-11-19(20)23/h2-12,14-15H,13H2,1H3,(H,25,28)/t15-/m0/s1
InChIKeyMJICSXLBNCMYAE-HNNXBMFYSA-N
XLogP4.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide with MolForge

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Related Compounds

N-[(1R)-1-naphthalen-1-ylethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345345
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 40586121
N-[(1R)-1-cyclopropylethyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40670121
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 40586087
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 9343117
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-1-ylethyl)acetamide
CID 46608257
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8787049
2-(1-methylimidazol-2-yl)sulfanyl-N-(1-naphthalen-1-ylethyl)acetamide
CID 46665664
N-(1-naphthalen-1-ylethyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 42897579
N-(1-naphthalen-1-ylethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 46797235
N-[(2S)-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257622
(2S)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40791305

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide?
The IUPAC name of 2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide (CID 40670109) is 2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide.
What is the SMILES notation for 2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide?
The canonical SMILES for 2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide is C[C@H](NC(=O)CSc1nncn1-c1ccccc1F)c1cccc2ccccc12.
What is the InChIKey of 2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide?
The InChIKey is MJICSXLBNCMYAE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H19FN4OS/c1-15(17-10-6-8-16-7-2-3-9-18(16)17)25-21(28)13-29-22-26-24-14-27(22)20-12-5-4-11-19(20)23/h2-12,14-15H,13H2,1H3,(H,25,28)/t15-/m0/s1.
What are the key properties of 2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide?
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide has a molecular weight of 406.49 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide is sourced from PubChem (CID 40670109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).