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

C24H32N4OS — CID 8923728

IUPACN-(1-adamantylmethyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NCC23CC4CC(CC(C4)C2)C3)nnc1-c1ccccc1C
InChIInChI=1S/C24H32N4OS/c1-3-28-22(20-7-5-4-6-16(20)2)26-27-23(28)30-14-21(29)25-15-24-11-17-8-18(12-24)10-19(9-17)13-24/h4-7,17-19H,3,8-15H2,1-2H3,(H,25,29)
InChIKeyROXITXKBOTVWRM-UHFFFAOYSA-N
MW424.61 g/mol
LogP4.70
Rot. Bonds7

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

N-(1-adamantylmethyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 8923728) has the molecular formula C24H32N4OS and a molecular weight of 424.61 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID8923728
Molecular FormulaC24H32N4OS
Molecular Weight424.61 g/mol
Exact Mass424.23
IUPAC NameN-(1-adamantylmethyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NCC23CC4CC(CC(C4)C2)C3)nnc1-c1ccccc1C
InChIInChI=1S/C24H32N4OS/c1-3-28-22(20-7-5-4-6-16(20)2)26-27-23(28)30-14-21(29)25-15-24-11-17-8-18(12-24)10-19(9-17)13-24/h4-7,17-19H,3,8-15H2,1-2H3,(H,25,29)
InChIKeyROXITXKBOTVWRM-UHFFFAOYSA-N
XLogP4.70
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2,2-dimethylpropanamide
CID 60557987
N-(1-adamantylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7661042
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 24500999
N-(1-adamantylmethyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4830155
N-(1-adamantylmethyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4875763
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 1308693
N-(1-adamantylmethyl)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7714475
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide
CID 34557591
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 36527732
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide
CID 60551977
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1021135
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 4288406

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 8923728) is N-(1-adamantylmethyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)NCC23CC4CC(CC(C4)C2)C3)nnc1-c1ccccc1C.
What is the InChIKey of N-(1-adamantylmethyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ROXITXKBOTVWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4OS/c1-3-28-22(20-7-5-4-6-16(20)2)26-27-23(28)30-14-21(29)25-15-24-11-17-8-18(12-24)10-19(9-17)13-24/h4-7,17-19H,3,8-15H2,1-2H3,(H,25,29).
What are the key properties of N-(1-adamantylmethyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1-adamantylmethyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 424.61 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 8923728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).