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

C17H26N4O2S — CID 7455487

IUPACN-(2-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NC2C3CC4CC(C3)CC2C4)n[nH]c1=O
InChIInChI=1S/C17H26N4O2S/c1-2-3-21-16(23)19-20-17(21)24-9-14(22)18-15-12-5-10-4-11(7-12)8-13(15)6-10/h10-13,15H,2-9H2,1H3,(H,18,22)(H,19,23)
InChIKeyIHXKLSXKIWENMU-UHFFFAOYSA-N
MW350.49 g/mol
LogP2.01
Rot. Bonds6

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

N-(2-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7455487) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is N-(2-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7455487
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC NameN-(2-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NC2C3CC4CC(C3)CC2C4)n[nH]c1=O
InChIInChI=1S/C17H26N4O2S/c1-2-3-21-16(23)19-20-17(21)24-9-14(22)18-15-12-5-10-4-11(7-12)8-13(15)6-10/h10-13,15H,2-9H2,1H3,(H,18,22)(H,19,23)
InChIKeyIHXKLSXKIWENMU-UHFFFAOYSA-N
XLogP2.01
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7455487) is N-(2-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)NC2C3CC4CC(C3)CC2C4)n[nH]c1=O.
What is the InChIKey of N-(2-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is IHXKLSXKIWENMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-2-3-21-16(23)19-20-17(21)24-9-14(22)18-15-12-5-10-4-11(7-12)8-13(15)6-10/h10-13,15H,2-9H2,1H3,(H,18,22)(H,19,23).
What are the key properties of N-(2-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 350.49 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7455487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).