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

C13H17N5O2 — CID 106281064

IUPAC3-(3-aminophenoxy)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
SMILESCC(NC(=O)CCOc1cccc(N)c1)c1ncn[nH]1
InChIInChI=1S/C13H17N5O2/c1-9(13-15-8-16-18-13)17-12(19)5-6-20-11-4-2-3-10(14)7-11/h2-4,7-9H,5-6,14H2,1H3,(H,17,19)(H,15,16,18)
InChIKeyIKQORJJVZPYUNT-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.03
Rot. Bonds6

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

3-(3-aminophenoxy)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide (PubChem CID 106281064) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-(3-aminophenoxy)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(3-aminophenoxy)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
PubChem CID106281064
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name3-(3-aminophenoxy)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
SMILESCC(NC(=O)CCOc1cccc(N)c1)c1ncn[nH]1
InChIInChI=1S/C13H17N5O2/c1-9(13-15-8-16-18-13)17-12(19)5-6-20-11-4-2-3-10(14)7-11/h2-4,7-9H,5-6,14H2,1H3,(H,17,19)(H,15,16,18)
InChIKeyIKQORJJVZPYUNT-UHFFFAOYSA-N
XLogP1.03
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 106281036
2-[3-(3-aminophenoxy)propanoylamino]-N-methylpropanamide
CID 61464065
3-(3-aminophenoxy)-N-(1-methylsulfanylpropan-2-yl)propanamide
CID 113472643
3-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103815068
3-(3-aminophenoxy)-N-(1-cyclopropylethyl)propanamide
CID 61095016
3-(3-aminophenoxy)-N-pent-4-yn-2-ylpropanamide
CID 113476877
3-(2-aminophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 107329630
3-(3-aminophenoxy)-N-octan-4-ylpropanamide
CID 106021745
3-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 113246893
3-(2-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103725941
3-(3-aminophenoxy)-N-(4,6-dimethylpyrimidin-2-yl)propanamide
CID 61092948
3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine
CID 106281307

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenoxy)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The IUPAC name of 3-(3-aminophenoxy)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide (CID 106281064) is 3-(3-aminophenoxy)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide.
What is the SMILES notation for 3-(3-aminophenoxy)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The canonical SMILES for 3-(3-aminophenoxy)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide is CC(NC(=O)CCOc1cccc(N)c1)c1ncn[nH]1.
What is the InChIKey of 3-(3-aminophenoxy)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The InChIKey is IKQORJJVZPYUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-9(13-15-8-16-18-13)17-12(19)5-6-20-11-4-2-3-10(14)7-11/h2-4,7-9H,5-6,14H2,1H3,(H,17,19)(H,15,16,18).
What are the key properties of 3-(3-aminophenoxy)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
3-(3-aminophenoxy)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide has a molecular weight of 275.31 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenoxy)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 106281064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).