4-ethyl-5-(4-pentan-3-ylphenoxy)-2H-triazole

C15H21N3O — CID 155653413

IUPAC4-ethyl-5-(4-pentan-3-ylphenoxy)-2H-triazole
SMILESCCc1n[nH]nc1Oc1ccc(C(CC)CC)cc1
InChIInChI=1S/C15H21N3O/c1-4-11(5-2)12-7-9-13(10-8-12)19-15-14(6-3)16-18-17-15/h7-11H,4-6H2,1-3H3,(H,16,17,18)
InChIKeyDZZQFEQSECJBNQ-UHFFFAOYSA-N
MW259.35 g/mol
LogP4.06
Rot. Bonds6

About 4-ethyl-5-(4-pentan-3-ylphenoxy)-2H-triazole

4-ethyl-5-(4-pentan-3-ylphenoxy)-2H-triazole (PubChem CID 155653413) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-ethyl-5-(4-pentan-3-ylphenoxy)-2H-triazole.

Molecular Properties

Compound Name4-ethyl-5-(4-pentan-3-ylphenoxy)-2H-triazole
PubChem CID155653413
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4-ethyl-5-(4-pentan-3-ylphenoxy)-2H-triazole
SMILESCCc1n[nH]nc1Oc1ccc(C(CC)CC)cc1
InChIInChI=1S/C15H21N3O/c1-4-11(5-2)12-7-9-13(10-8-12)19-15-14(6-3)16-18-17-15/h7-11H,4-6H2,1-3H3,(H,16,17,18)
InChIKeyDZZQFEQSECJBNQ-UHFFFAOYSA-N
XLogP4.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(4-pentan-3-ylphenoxy)-2H-triazole?
The IUPAC name of 4-ethyl-5-(4-pentan-3-ylphenoxy)-2H-triazole (CID 155653413) is 4-ethyl-5-(4-pentan-3-ylphenoxy)-2H-triazole.
What is the SMILES notation for 4-ethyl-5-(4-pentan-3-ylphenoxy)-2H-triazole?
The canonical SMILES for 4-ethyl-5-(4-pentan-3-ylphenoxy)-2H-triazole is CCc1n[nH]nc1Oc1ccc(C(CC)CC)cc1.
What is the InChIKey of 4-ethyl-5-(4-pentan-3-ylphenoxy)-2H-triazole?
The InChIKey is DZZQFEQSECJBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-4-11(5-2)12-7-9-13(10-8-12)19-15-14(6-3)16-18-17-15/h7-11H,4-6H2,1-3H3,(H,16,17,18).
What are the key properties of 4-ethyl-5-(4-pentan-3-ylphenoxy)-2H-triazole?
4-ethyl-5-(4-pentan-3-ylphenoxy)-2H-triazole has a molecular weight of 259.35 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(4-pentan-3-ylphenoxy)-2H-triazole is sourced from PubChem (CID 155653413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).