N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]octanamide

C15H28N4O — CID 162387918

IUPACN-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]octanamide
SMILESCCCCCCCC(=O)NCc1nc(C(C)(C)C)n[nH]1
InChIInChI=1S/C15H28N4O/c1-5-6-7-8-9-10-13(20)16-11-12-17-14(19-18-12)15(2,3)4/h5-11H2,1-4H3,(H,16,20)(H,17,18,19)
InChIKeyZGYIXCKVQCWBOK-UHFFFAOYSA-N
MW280.42 g/mol
LogP3.08
Rot. Bonds8

About N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]octanamide

N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]octanamide (PubChem CID 162387918) has the molecular formula C15H28N4O and a molecular weight of 280.42 g/mol. Its IUPAC name is N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]octanamide.

Molecular Properties

Compound NameN-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]octanamide
PubChem CID162387918
Molecular FormulaC15H28N4O
Molecular Weight280.42 g/mol
Exact Mass280.23
IUPAC NameN-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]octanamide
SMILESCCCCCCCC(=O)NCc1nc(C(C)(C)C)n[nH]1
InChIInChI=1S/C15H28N4O/c1-5-6-7-8-9-10-13(20)16-11-12-17-14(19-18-12)15(2,3)4/h5-11H2,1-4H3,(H,16,20)(H,17,18,19)
InChIKeyZGYIXCKVQCWBOK-UHFFFAOYSA-N
XLogP3.08
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]octanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]octanamide?
The IUPAC name of N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]octanamide (CID 162387918) is N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]octanamide.
What is the SMILES notation for N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]octanamide?
The canonical SMILES for N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]octanamide is CCCCCCCC(=O)NCc1nc(C(C)(C)C)n[nH]1.
What is the InChIKey of N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]octanamide?
The InChIKey is ZGYIXCKVQCWBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O/c1-5-6-7-8-9-10-13(20)16-11-12-17-14(19-18-12)15(2,3)4/h5-11H2,1-4H3,(H,16,20)(H,17,18,19).
What are the key properties of N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]octanamide?
N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]octanamide has a molecular weight of 280.42 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]octanamide is sourced from PubChem (CID 162387918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).