N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H30N4O2S — CID 2978611

IUPACN-[4-(1-adamantyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)n[nH]2)cc1
InChIInChI=1S/C27H30N4O2S/c1-33-23-8-2-20(3-9-23)25-29-26(31-30-25)34-16-24(32)28-22-6-4-21(5-7-22)27-13-17-10-18(14-27)12-19(11-17)15-27/h2-9,17-19H,10-16H2,1H3,(H,28,32)(H,29,30,31)
InChIKeyQRIXGSCRLMQWJZ-UHFFFAOYSA-N
MW474.63 g/mol
LogP5.68
Rot. Bonds7

About N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2978611) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2978611
Molecular FormulaC27H30N4O2S
Molecular Weight474.63 g/mol
Exact Mass474.21
IUPAC NameN-[4-(1-adamantyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)n[nH]2)cc1
InChIInChI=1S/C27H30N4O2S/c1-33-23-8-2-20(3-9-23)25-29-26(31-30-25)34-16-24(32)28-22-6-4-21(5-7-22)27-13-17-10-18(14-27)12-19(11-17)15-27/h2-9,17-19H,10-16H2,1H3,(H,28,32)(H,29,30,31)
InChIKeyQRIXGSCRLMQWJZ-UHFFFAOYSA-N
XLogP5.68
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]acetamide
CID 145281427
N-(4-ethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3600264
N-(4-methoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 936817
4-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 7901440
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pentoxyphenyl)acetamide
CID 4223817
N-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 155552971
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495934
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxyphenyl)acetamide
CID 55320403
N-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896574
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2213863
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7770730
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7896559

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2978611) is N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nc(SCC(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)n[nH]2)cc1.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QRIXGSCRLMQWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-33-23-8-2-20(3-9-23)25-29-26(31-30-25)34-16-24(32)28-22-6-4-21(5-7-22)27-13-17-10-18(14-27)12-19(11-17)15-27/h2-9,17-19H,10-16H2,1H3,(H,28,32)(H,29,30,31).
What are the key properties of N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 474.63 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2978611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).