2-[[5-(3-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide

C19H23N5O2S — CID 11932267

IUPAC2-[[5-(3-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESCC(=O)Nc1cccc(-c2nc(SCC(=O)N[C@H]3C[C@H]4CC[C@@H]3C4)n[nH]2)c1
InChIInChI=1S/C19H23N5O2S/c1-11(25)20-15-4-2-3-14(9-15)18-22-19(24-23-18)27-10-17(26)21-16-8-12-5-6-13(16)7-12/h2-4,9,12-13,16H,5-8,10H2,1H3,(H,20,25)(H,21,26)(H,22,23,24)/t12-,13+,16-/m0/s1
InChIKeyUCLNJZCVMSKTAB-ZENOOKHLSA-N
MW385.49 g/mol
LogP2.83
Rot. Bonds6

About 2-[[5-(3-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide

2-[[5-(3-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide (PubChem CID 11932267) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[[5-(3-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide.

Molecular Properties

Compound Name2-[[5-(3-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
PubChem CID11932267
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name2-[[5-(3-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESCC(=O)Nc1cccc(-c2nc(SCC(=O)N[C@H]3C[C@H]4CC[C@@H]3C4)n[nH]2)c1
InChIInChI=1S/C19H23N5O2S/c1-11(25)20-15-4-2-3-14(9-15)18-22-19(24-23-18)27-10-17(26)21-16-8-12-5-6-13(16)7-12/h2-4,9,12-13,16H,5-8,10H2,1H3,(H,20,25)(H,21,26)(H,22,23,24)/t12-,13+,16-/m0/s1
InChIKeyUCLNJZCVMSKTAB-ZENOOKHLSA-N
XLogP2.83
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-bicyclo[2.2.1]heptanyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2977584
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CID 7030170
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 11901347
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 7393177
N-[3-(2-bicyclo[2.2.1]heptanylamino)phenyl]acetamide
CID 61309519
N-(3-acetamidophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41219765
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CID 3925681
N-cycloheptyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3906065
N-cyclooctyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5019410
methyl 3-[[2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 92644572
N-(3-ethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7557618
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
The IUPAC name of 2-[[5-(3-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide (CID 11932267) is 2-[[5-(3-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide.
What is the SMILES notation for 2-[[5-(3-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
The canonical SMILES for 2-[[5-(3-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide is CC(=O)Nc1cccc(-c2nc(SCC(=O)N[C@H]3C[C@H]4CC[C@@H]3C4)n[nH]2)c1.
What is the InChIKey of 2-[[5-(3-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
The InChIKey is UCLNJZCVMSKTAB-ZENOOKHLSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-11(25)20-15-4-2-3-14(9-15)18-22-19(24-23-18)27-10-17(26)21-16-8-12-5-6-13(16)7-12/h2-4,9,12-13,16H,5-8,10H2,1H3,(H,20,25)(H,21,26)(H,22,23,24)/t12-,13+,16-/m0/s1.
What are the key properties of 2-[[5-(3-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
2-[[5-(3-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide has a molecular weight of 385.49 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide is sourced from PubChem (CID 11932267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).