N-[2-(3-aminophenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide

C13H17N5O2 — CID 63237235

IUPACN-[2-(3-aminophenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)NCCOc1cccc(N)c1)n1cncn1
InChIInChI=1S/C13H17N5O2/c1-10(18-9-15-8-17-18)13(19)16-5-6-20-12-4-2-3-11(14)7-12/h2-4,7-10H,5-6,14H2,1H3,(H,16,19)
InChIKeyQDPZWWQKBCIMRI-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.62
Rot. Bonds6

About N-[2-(3-aminophenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide

N-[2-(3-aminophenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 63237235) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-[2-(3-aminophenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3-aminophenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID63237235
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC NameN-[2-(3-aminophenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)NCCOc1cccc(N)c1)n1cncn1
InChIInChI=1S/C13H17N5O2/c1-10(18-9-15-8-17-18)13(19)16-5-6-20-12-4-2-3-11(14)7-12/h2-4,7-10H,5-6,14H2,1H3,(H,16,19)
InChIKeyQDPZWWQKBCIMRI-UHFFFAOYSA-N
XLogP0.62
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-aminophenoxy)ethyl]-2-pyrazol-1-ylpropanamide
CID 63237279
N-[2-(4-methylphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 51077253
N-[2-(3-aminophenoxy)ethyl]-2-cyclopropylpropanamide
CID 83146902
(2R)-N-[[3-(phenoxymethyl)phenyl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94635448
N-[2-(3-aminophenoxy)ethyl]-3-methylbut-2-enamide
CID 63237413
N-[2-(3-aminophenoxy)ethyl]-2,2-dimethylbutanamide
CID 62679121
N-(2-hydroxyethyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 43417459
(2S)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94042770
N-[2-(3-aminophenoxy)ethyl]-2-phenylacetamide
CID 39369561
N-[2-(3-aminophenoxy)ethyl]cyclopropanecarboxamide
CID 39244343
(2S)-N-[(2-phenoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94810471
3-[2-[2-(2-propan-2-ylimidazol-1-yl)propanoylamino]ethoxy]benzoic acid
CID 121498392

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminophenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[2-(3-aminophenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 63237235) is N-[2-(3-aminophenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[2-(3-aminophenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[2-(3-aminophenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide is CC(C(=O)NCCOc1cccc(N)c1)n1cncn1.
What is the InChIKey of N-[2-(3-aminophenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is QDPZWWQKBCIMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-10(18-9-15-8-17-18)13(19)16-5-6-20-12-4-2-3-11(14)7-12/h2-4,7-10H,5-6,14H2,1H3,(H,16,19).
What are the key properties of N-[2-(3-aminophenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
N-[2-(3-aminophenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 275.31 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminophenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 63237235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).