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

C23H30N4OS — CID 55535494

IUPACN-[2-(1-adamantyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)NCCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H30N4OS/c1-16-2-4-20(5-3-16)27-15-25-26-22(27)29-14-21(28)24-7-6-23-11-17-8-18(12-23)10-19(9-17)13-23/h2-5,15,17-19H,6-14H2,1H3,(H,24,28)
InChIKeyQJYPMIQHCMNTQC-UHFFFAOYSA-N
MW410.59 g/mol
LogP4.39
Rot. Bonds7

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

N-[2-(1-adamantyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55535494) has the molecular formula C23H30N4OS and a molecular weight of 410.59 g/mol. Its IUPAC name is N-[2-(1-adamantyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(1-adamantyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55535494
Molecular FormulaC23H30N4OS
Molecular Weight410.59 g/mol
Exact Mass410.21
IUPAC NameN-[2-(1-adamantyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)NCCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H30N4OS/c1-16-2-4-20(5-3-16)27-15-25-26-22(27)29-14-21(28)24-7-6-23-11-17-8-18(12-23)10-19(9-17)13-23/h2-5,15,17-19H,6-14H2,1H3,(H,24,28)
InChIKeyQJYPMIQHCMNTQC-UHFFFAOYSA-N
XLogP4.39
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclopropylmethyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34832601
N-hexyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34392141
6-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid
CID 119219999
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35353776
N-[2-(4-methoxyphenyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31922303
N-[2-(2-methylphenoxy)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55909002
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
cis-(1S,3R)-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120675054
2-methyl-N'-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]propanehydrazide
CID 39909514
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 33168582
N-(2-hydroxyethyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78845436
N-(4-chlorophenyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31780140

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(1-adamantyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55535494) is N-[2-(1-adamantyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(1-adamantyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(1-adamantyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2cnnc2SCC(=O)NCCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[2-(1-adamantyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QJYPMIQHCMNTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4OS/c1-16-2-4-20(5-3-16)27-15-25-26-22(27)29-14-21(28)24-7-6-23-11-17-8-18(12-23)10-19(9-17)13-23/h2-5,15,17-19H,6-14H2,1H3,(H,24,28).
What are the key properties of N-[2-(1-adamantyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(1-adamantyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 410.59 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55535494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).