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

C13H24N4O — CID 162387307

IUPACN-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]octanamide
SMILESCCCCCCCC(=O)NCc1nc(CC)n[nH]1
InChIInChI=1S/C13H24N4O/c1-3-5-6-7-8-9-13(18)14-10-12-15-11(4-2)16-17-12/h3-10H2,1-2H3,(H,14,18)(H,15,16,17)
InChIKeyPBLFGQQRTOFBMB-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.34
Rot. Bonds9

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

N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]octanamide (PubChem CID 162387307) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]octanamide.

Molecular Properties

Compound NameN-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]octanamide
PubChem CID162387307
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC NameN-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]octanamide
SMILESCCCCCCCC(=O)NCc1nc(CC)n[nH]1
InChIInChI=1S/C13H24N4O/c1-3-5-6-7-8-9-13(18)14-10-12-15-11(4-2)16-17-12/h3-10H2,1-2H3,(H,14,18)(H,15,16,17)
InChIKeyPBLFGQQRTOFBMB-UHFFFAOYSA-N
XLogP2.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-1H-1,2,4-triazol-5-yl)methyl]octanamide?
The IUPAC name of N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]octanamide (CID 162387307) is N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]octanamide.
What is the SMILES notation for N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]octanamide?
The canonical SMILES for N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]octanamide is CCCCCCCC(=O)NCc1nc(CC)n[nH]1.
What is the InChIKey of N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]octanamide?
The InChIKey is PBLFGQQRTOFBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-3-5-6-7-8-9-13(18)14-10-12-15-11(4-2)16-17-12/h3-10H2,1-2H3,(H,14,18)(H,15,16,17).
What are the key properties of N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]octanamide?
N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]octanamide has a molecular weight of 252.36 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]octanamide is sourced from PubChem (CID 162387307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).