N-(1-adamantyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H28N4OS — CID 17458889

IUPACN-(1-adamantyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)(C)c1nc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n[nH]1
InChIInChI=1S/C18H28N4OS/c1-17(2,3)15-19-16(22-21-15)24-10-14(23)20-18-7-11-4-12(8-18)6-13(5-11)9-18/h11-13H,4-10H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyJCMOIMUEUZLMGN-UHFFFAOYSA-N
MW348.52 g/mol
LogP3.28
Rot. Bonds4

About N-(1-adamantyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(1-adamantyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 17458889) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID17458889
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC NameN-(1-adamantyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)(C)c1nc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n[nH]1
InChIInChI=1S/C18H28N4OS/c1-17(2,3)15-19-16(22-21-15)24-10-14(23)20-18-7-11-4-12(8-18)6-13(5-11)9-18/h11-13H,4-10H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyJCMOIMUEUZLMGN-UHFFFAOYSA-N
XLogP3.28
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 17458889) is N-(1-adamantyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)(C)c1nc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n[nH]1.
What is the InChIKey of N-(1-adamantyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is JCMOIMUEUZLMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-17(2,3)15-19-16(22-21-15)24-10-14(23)20-18-7-11-4-12(8-18)6-13(5-11)9-18/h11-13H,4-10H2,1-3H3,(H,20,23)(H,19,21,22).
What are the key properties of N-(1-adamantyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1-adamantyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 348.52 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 17458889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).