N-(3-acetylphenyl)-2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H32N4O2S — CID 17269066

IUPACN-(3-acetylphenyl)-2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C25H32N4O2S/c1-3-29-22(14-25-11-17-7-18(12-25)9-19(8-17)13-25)27-28-24(29)32-15-23(31)26-21-6-4-5-20(10-21)16(2)30/h4-6,10,17-19H,3,7-9,11-15H2,1-2H3,(H,26,31)
InChIKeyDWXKHSWPLBQILZ-UHFFFAOYSA-N
MW452.62 g/mol
LogP4.99
Rot. Bonds8

About N-(3-acetylphenyl)-2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-acetylphenyl)-2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17269066) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17269066
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC NameN-(3-acetylphenyl)-2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C25H32N4O2S/c1-3-29-22(14-25-11-17-7-18(12-25)9-19(8-17)13-25)27-28-24(29)32-15-23(31)26-21-6-4-5-20(10-21)16(2)30/h4-6,10,17-19H,3,7-9,11-15H2,1-2H3,(H,26,31)
InChIKeyDWXKHSWPLBQILZ-UHFFFAOYSA-N
XLogP4.99
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-acetylphenyl)-2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

dimethyl 5-[[2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 17267746
2-[[5-(1-adamantylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 17255132
N-(3-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 855094
N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-phenylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303456
N-(3-acetylphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 653605
methyl 3-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 99946273
N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058493
N-(3-acetylphenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19643441
N-(3-acetylphenyl)-2-(1-adamantylsulfanyl)acetamide
CID 8512794
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 63313228
3-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521845
3-(1-adamantylmethyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 17303519

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17269066) is N-(3-acetylphenyl)-2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1cccc(C(C)=O)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DWXKHSWPLBQILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-3-29-22(14-25-11-17-7-18(12-25)9-19(8-17)13-25)27-28-24(29)32-15-23(31)26-21-6-4-5-20(10-21)16(2)30/h4-6,10,17-19H,3,7-9,11-15H2,1-2H3,(H,26,31).
What are the key properties of N-(3-acetylphenyl)-2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-acetylphenyl)-2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 452.62 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[[5-(1-adamantylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17269066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).