N-[1-(1-adamantyl)ethyl]-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H31ClN4O2S — CID 3979500

IUPACN-[1-(1-adamantyl)ethyl]-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(OCc2nc(SCC(=O)NC(C)C34CC5CC(CC(C5)C3)C4)n[nH]2)ccc1Cl
InChIInChI=1S/C24H31ClN4O2S/c1-14-5-19(3-4-20(14)25)31-12-21-27-23(29-28-21)32-13-22(30)26-15(2)24-9-16-6-17(10-24)8-18(7-16)11-24/h3-5,15-18H,6-13H2,1-2H3,(H,26,30)(H,27,28,29)
InChIKeyRHKWPABNIPSGSH-UHFFFAOYSA-N
MW475.06 g/mol
LogP5.16
Rot. Bonds8

About N-[1-(1-adamantyl)ethyl]-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[1-(1-adamantyl)ethyl]-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3979500) has the molecular formula C24H31ClN4O2S and a molecular weight of 475.06 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3979500
Molecular FormulaC24H31ClN4O2S
Molecular Weight475.06 g/mol
Exact Mass474.19
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(OCc2nc(SCC(=O)NC(C)C34CC5CC(CC(C5)C3)C4)n[nH]2)ccc1Cl
InChIInChI=1S/C24H31ClN4O2S/c1-14-5-19(3-4-20(14)25)31-12-21-27-23(29-28-21)32-13-22(30)26-15(2)24-9-16-6-17(10-24)8-18(7-16)11-24/h3-5,15-18H,6-13H2,1-2H3,(H,26,30)(H,27,28,29)
InChIKeyRHKWPABNIPSGSH-UHFFFAOYSA-N
XLogP5.16
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.06
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2648949
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2648946
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2082365
tert-butyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7878906
N-[1-(1-adamantyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4823528
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3548788
N-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7914334
N-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 4991617
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-phenylacetamide
CID 2115460
N-benzyl-N-tert-butyl-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2404453
N-(3,4-dichlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378700
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 7929636

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3979500) is N-[1-(1-adamantyl)ethyl]-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc(OCc2nc(SCC(=O)NC(C)C34CC5CC(CC(C5)C3)C4)n[nH]2)ccc1Cl.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RHKWPABNIPSGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O2S/c1-14-5-19(3-4-20(14)25)31-12-21-27-23(29-28-21)32-13-22(30)26-15(2)24-9-16-6-17(10-24)8-18(7-16)11-24/h3-5,15-18H,6-13H2,1-2H3,(H,26,30)(H,27,28,29).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[1-(1-adamantyl)ethyl]-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 475.06 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3979500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).