N-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H31N5OS — CID 3997849

IUPACN-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-n2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nnc2-c2ccncc2)cc1
InChIInChI=1S/C27H31N5OS/c1-2-18-3-5-23(6-4-18)32-25(22-7-9-28-10-8-22)30-31-26(32)34-17-24(33)29-27-14-19-11-20(15-27)13-21(12-19)16-27/h3-10,19-21H,2,11-17H2,1H3,(H,29,33)
InChIKeyQEBIIOJXASJLHT-UHFFFAOYSA-N
MW473.65 g/mol
LogP5.07
Rot. Bonds7

About N-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3997849) has the molecular formula C27H31N5OS and a molecular weight of 473.65 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3997849
Molecular FormulaC27H31N5OS
Molecular Weight473.65 g/mol
Exact Mass473.22
IUPAC NameN-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-n2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nnc2-c2ccncc2)cc1
InChIInChI=1S/C27H31N5OS/c1-2-18-3-5-23(6-4-18)32-25(22-7-9-28-10-8-22)30-31-26(32)34-17-24(33)29-27-14-19-11-20(15-27)13-21(12-19)16-27/h3-10,19-21H,2,11-17H2,1H3,(H,29,33)
InChIKeyQEBIIOJXASJLHT-UHFFFAOYSA-N
XLogP5.07
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 2633169
N-[(2R)-butan-2-yl]-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2696357
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 4241741
N-(4-chlorophenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4803428
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4233184
2-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 4015137
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126106408
1-(1-adamantyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16513967
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2535793
N-(2-bromo-4-methylphenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126111035
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3152918
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4534328

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3997849) is N-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(-n2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nnc2-c2ccncc2)cc1.
What is the InChIKey of N-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QEBIIOJXASJLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5OS/c1-2-18-3-5-23(6-4-18)32-25(22-7-9-28-10-8-22)30-31-26(32)34-17-24(33)29-27-14-19-11-20(15-27)13-21(12-19)16-27/h3-10,19-21H,2,11-17H2,1H3,(H,29,33).
What are the key properties of N-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 473.65 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3997849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).