N-(3-decylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide

C14H26N4OS — CID 3115146

IUPACN-(3-decylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
SMILESCCCCCCCCCCSc1n[nH]c(NC(C)=O)n1
InChIInChI=1S/C14H26N4OS/c1-3-4-5-6-7-8-9-10-11-20-14-16-13(17-18-14)15-12(2)19/h3-11H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyOOBHNUMOYXOVJB-UHFFFAOYSA-N
MW298.46 g/mol
LogP4.00
Rot. Bonds11

About N-(3-decylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide

N-(3-decylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 3115146) has the molecular formula C14H26N4OS and a molecular weight of 298.46 g/mol. Its IUPAC name is N-(3-decylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound NameN-(3-decylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
PubChem CID3115146
Molecular FormulaC14H26N4OS
Molecular Weight298.46 g/mol
Exact Mass298.18
IUPAC NameN-(3-decylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
SMILESCCCCCCCCCCSc1n[nH]c(NC(C)=O)n1
InChIInChI=1S/C14H26N4OS/c1-3-4-5-6-7-8-9-10-11-20-14-16-13(17-18-14)15-12(2)19/h3-11H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyOOBHNUMOYXOVJB-UHFFFAOYSA-N
XLogP4.00
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-decylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of N-(3-decylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide (CID 3115146) is N-(3-decylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for N-(3-decylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for N-(3-decylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide is CCCCCCCCCCSc1n[nH]c(NC(C)=O)n1.
What is the InChIKey of N-(3-decylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is OOBHNUMOYXOVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4OS/c1-3-4-5-6-7-8-9-10-11-20-14-16-13(17-18-14)15-12(2)19/h3-11H2,1-2H3,(H2,15,16,17,18,19).
What are the key properties of N-(3-decylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide?
N-(3-decylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 298.46 g/mol, XLogP of 4.00, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-decylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 3115146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).