N-(1-adamantylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H28N4O2S — CID 4826130

IUPACN-(1-adamantylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NCC23CC4CC(CC(C4)C2)C3)n[nH]c1=O
InChIInChI=1S/C18H28N4O2S/c1-2-3-22-16(24)20-21-17(22)25-10-15(23)19-11-18-7-12-4-13(8-18)6-14(5-12)9-18/h12-14H,2-11H2,1H3,(H,19,23)(H,20,24)
InChIKeyJBIIAIJHVGCGRT-UHFFFAOYSA-N
MW364.52 g/mol
LogP2.41
Rot. Bonds7

About N-(1-adamantylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(1-adamantylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4826130) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4826130
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC NameN-(1-adamantylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NCC23CC4CC(CC(C4)C2)C3)n[nH]c1=O
InChIInChI=1S/C18H28N4O2S/c1-2-3-22-16(24)20-21-17(22)25-10-15(23)19-11-18-7-12-4-13(8-18)6-14(5-12)9-18/h12-14H,2-11H2,1H3,(H,19,23)(H,20,24)
InChIKeyJBIIAIJHVGCGRT-UHFFFAOYSA-N
XLogP2.41
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4826130) is N-(1-adamantylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)NCC23CC4CC(CC(C4)C2)C3)n[nH]c1=O.
What is the InChIKey of N-(1-adamantylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is JBIIAIJHVGCGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-2-3-22-16(24)20-21-17(22)25-10-15(23)19-11-18-7-12-4-13(8-18)6-14(5-12)9-18/h12-14H,2-11H2,1H3,(H,19,23)(H,20,24).
What are the key properties of N-(1-adamantylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1-adamantylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 364.52 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4826130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).