1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-1,2,4-triazole

C16H21N3O3 — CID 2199939

IUPAC1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-1,2,4-triazole
SMILESC=CCc1ccc(OCCOCCn2cncn2)c(OC)c1
InChIInChI=1S/C16H21N3O3/c1-3-4-14-5-6-15(16(11-14)20-2)22-10-9-21-8-7-19-13-17-12-18-19/h3,5-6,11-13H,1,4,7-10H2,2H3
InChIKeyQAAAKUXCBRXOFC-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.11
Rot. Bonds10

About 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-1,2,4-triazole

1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-1,2,4-triazole (PubChem CID 2199939) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-1,2,4-triazole
PubChem CID2199939
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-1,2,4-triazole
SMILESC=CCc1ccc(OCCOCCn2cncn2)c(OC)c1
InChIInChI=1S/C16H21N3O3/c1-3-4-14-5-6-15(16(11-14)20-2)22-10-9-21-8-7-19-13-17-12-18-19/h3,5-6,11-13H,1,4,7-10H2,2H3
InChIKeyQAAAKUXCBRXOFC-UHFFFAOYSA-N
XLogP2.11
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-1-[6-(2-methoxy-4-prop-2-enylphenoxy)hexoxy]-4-prop-2-enylbenzene
CID 19906474
1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]azepane;oxalic acid
CID 2944725
1-[2-[2-(2-iodo-4-methylphenoxy)ethoxy]ethoxy]-2-methoxy-4-prop-2-enylbenzene
CID 2284242
1-butoxy-2-methoxy-4-prop-2-enylbenzene
CID 3019586
1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
CID 16614115
potassium;hydride;2-methoxy-4-prop-2-enyl-1-propoxybenzene
CID 175484509
2-methoxy-1-pentoxy-4-prop-2-enylbenzene
CID 3024287
2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid
CID 2935417
2-methoxy-1-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-prop-2-enylbenzene
CID 2283169
1-[3-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propyl]-1,2,4-triazole
CID 2199762
1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
1-benzyl-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]piperazine
CID 2977166

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-1,2,4-triazole?
The IUPAC name of 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-1,2,4-triazole (CID 2199939) is 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-1,2,4-triazole is C=CCc1ccc(OCCOCCn2cncn2)c(OC)c1.
What is the InChIKey of 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-1,2,4-triazole?
The InChIKey is QAAAKUXCBRXOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-3-4-14-5-6-15(16(11-14)20-2)22-10-9-21-8-7-19-13-17-12-18-19/h3,5-6,11-13H,1,4,7-10H2,2H3.
What are the key properties of 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-1,2,4-triazole?
1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-1,2,4-triazole has a molecular weight of 303.36 g/mol, XLogP of 2.11, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-1,2,4-triazole is sourced from PubChem (CID 2199939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).