N-[2-(2,6-dimethylphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide

C15H20N4O2 — CID 42961813

IUPACN-[2-(2,6-dimethylphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCc1cccc(C)c1OCCNC(=O)C(C)n1cncn1
InChIInChI=1S/C15H20N4O2/c1-11-5-4-6-12(2)14(11)21-8-7-17-15(20)13(3)19-10-16-9-18-19/h4-6,9-10,13H,7-8H2,1-3H3,(H,17,20)
InChIKeyWJQFOQAEXQFBNO-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.65
Rot. Bonds6

About N-[2-(2,6-dimethylphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide

N-[2-(2,6-dimethylphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 42961813) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-[2-(2,6-dimethylphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID42961813
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC NameN-[2-(2,6-dimethylphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCc1cccc(C)c1OCCNC(=O)C(C)n1cncn1
InChIInChI=1S/C15H20N4O2/c1-11-5-4-6-12(2)14(11)21-8-7-17-15(20)13(3)19-10-16-9-18-19/h4-6,9-10,13H,7-8H2,1-3H3,(H,17,20)
InChIKeyWJQFOQAEXQFBNO-UHFFFAOYSA-N
XLogP1.65
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(2,6-dimethylphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 42961813) is N-[2-(2,6-dimethylphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[2-(2,6-dimethylphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[2-(2,6-dimethylphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide is Cc1cccc(C)c1OCCNC(=O)C(C)n1cncn1.
What is the InChIKey of N-[2-(2,6-dimethylphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is WJQFOQAEXQFBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-11-5-4-6-12(2)14(11)21-8-7-17-15(20)13(3)19-10-16-9-18-19/h4-6,9-10,13H,7-8H2,1-3H3,(H,17,20).
What are the key properties of N-[2-(2,6-dimethylphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
N-[2-(2,6-dimethylphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 288.35 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 42961813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).