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

C21H25FN4OS — CID 6500581

IUPACN-(1-adamantyl)-2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(F)c1
InChIInChI=1S/C21H25FN4OS/c1-26-19(16-3-2-4-17(22)8-16)24-25-20(26)28-12-18(27)23-21-9-13-5-14(10-21)7-15(6-13)11-21/h2-4,8,13-15H,5-7,9-12H2,1H3,(H,23,27)
InChIKeyASAJIHDDXALQBM-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.80
Rot. Bonds5

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

N-(1-adamantyl)-2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6500581) has the molecular formula C21H25FN4OS and a molecular weight of 400.52 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6500581
Molecular FormulaC21H25FN4OS
Molecular Weight400.52 g/mol
Exact Mass400.17
IUPAC NameN-(1-adamantyl)-2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(F)c1
InChIInChI=1S/C21H25FN4OS/c1-26-19(16-3-2-4-17(22)8-16)24-25-20(26)28-12-18(27)23-21-9-13-5-14(10-21)7-15(6-13)11-21/h2-4,8,13-15H,5-7,9-12H2,1H3,(H,23,27)
InChIKeyASAJIHDDXALQBM-UHFFFAOYSA-N
XLogP3.80
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-difluorophenyl)-2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17019621
N-(2-fluorophenyl)-2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500604
N-(1-adamantyl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7637084
N-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7421019
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 121315785
2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 6500580
N-(1-adamantyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495720
2-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 6495626
N-(1-adamantyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7170318
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1262578
N-(1-adamantyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4876959
N-(1-cyanocyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29349191

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6500581) is N-(1-adamantyl)-2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccc(F)c1.
What is the InChIKey of N-(1-adamantyl)-2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ASAJIHDDXALQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4OS/c1-26-19(16-3-2-4-17(22)8-16)24-25-20(26)28-12-18(27)23-21-9-13-5-14(10-21)7-15(6-13)11-21/h2-4,8,13-15H,5-7,9-12H2,1H3,(H,23,27).
What are the key properties of N-(1-adamantyl)-2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1-adamantyl)-2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 400.52 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6500581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).