4-ethyl-5-(3-ethynylphenoxy)-2H-triazole

C12H11N3O — CID 155653409

IUPAC4-ethyl-5-(3-ethynylphenoxy)-2H-triazole
SMILESC#Cc1cccc(Oc2n[nH]nc2CC)c1
InChIInChI=1S/C12H11N3O/c1-3-9-6-5-7-10(8-9)16-12-11(4-2)13-15-14-12/h1,5-8H,4H2,2H3,(H,13,14,15)
InChIKeyUNGQLKZHUJZRPP-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.14
Rot. Bonds3

About 4-ethyl-5-(3-ethynylphenoxy)-2H-triazole

4-ethyl-5-(3-ethynylphenoxy)-2H-triazole (PubChem CID 155653409) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-ethyl-5-(3-ethynylphenoxy)-2H-triazole.

Molecular Properties

Compound Name4-ethyl-5-(3-ethynylphenoxy)-2H-triazole
PubChem CID155653409
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name4-ethyl-5-(3-ethynylphenoxy)-2H-triazole
SMILESC#Cc1cccc(Oc2n[nH]nc2CC)c1
InChIInChI=1S/C12H11N3O/c1-3-9-6-5-7-10(8-9)16-12-11(4-2)13-15-14-12/h1,5-8H,4H2,2H3,(H,13,14,15)
InChIKeyUNGQLKZHUJZRPP-UHFFFAOYSA-N
XLogP2.14
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(3-ethynylphenoxy)-2H-triazole?
The IUPAC name of 4-ethyl-5-(3-ethynylphenoxy)-2H-triazole (CID 155653409) is 4-ethyl-5-(3-ethynylphenoxy)-2H-triazole.
What is the SMILES notation for 4-ethyl-5-(3-ethynylphenoxy)-2H-triazole?
The canonical SMILES for 4-ethyl-5-(3-ethynylphenoxy)-2H-triazole is C#Cc1cccc(Oc2n[nH]nc2CC)c1.
What is the InChIKey of 4-ethyl-5-(3-ethynylphenoxy)-2H-triazole?
The InChIKey is UNGQLKZHUJZRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-3-9-6-5-7-10(8-9)16-12-11(4-2)13-15-14-12/h1,5-8H,4H2,2H3,(H,13,14,15).
What are the key properties of 4-ethyl-5-(3-ethynylphenoxy)-2H-triazole?
4-ethyl-5-(3-ethynylphenoxy)-2H-triazole has a molecular weight of 213.24 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(3-ethynylphenoxy)-2H-triazole is sourced from PubChem (CID 155653409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).