1-[3-(4-phenylmethoxyphenoxy)propyl]-1,2,4-triazole

C18H19N3O2 — CID 2199997

IUPAC1-[3-(4-phenylmethoxyphenoxy)propyl]-1,2,4-triazole
SMILESc1ccc(COc2ccc(OCCCn3cncn3)cc2)cc1
InChIInChI=1S/C18H19N3O2/c1-2-5-16(6-3-1)13-23-18-9-7-17(8-10-18)22-12-4-11-21-15-19-14-20-21/h1-3,5-10,14-15H,4,11-13H2
InChIKeyPISGYADAWDJUIS-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.33
Rot. Bonds8

About 1-[3-(4-phenylmethoxyphenoxy)propyl]-1,2,4-triazole

1-[3-(4-phenylmethoxyphenoxy)propyl]-1,2,4-triazole (PubChem CID 2199997) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[3-(4-phenylmethoxyphenoxy)propyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[3-(4-phenylmethoxyphenoxy)propyl]-1,2,4-triazole
PubChem CID2199997
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name1-[3-(4-phenylmethoxyphenoxy)propyl]-1,2,4-triazole
SMILESc1ccc(COc2ccc(OCCCn3cncn3)cc2)cc1
InChIInChI=1S/C18H19N3O2/c1-2-5-16(6-3-1)13-23-18-9-7-17(8-10-18)22-12-4-11-21-15-19-14-20-21/h1-3,5-10,14-15H,4,11-13H2
InChIKeyPISGYADAWDJUIS-UHFFFAOYSA-N
XLogP3.33
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-phenylmethoxyphenyl)butyl]-1,2,4-triazole
CID 22009834
4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 63073725
[3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methanamine;hydrochloride
CID 66769156
1-[2-[2-(4-phenylphenoxy)ethoxy]ethyl]-1,2,4-triazole
CID 2199683
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
2-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 55180313
1-[cyclopropyl-(4-phenylmethoxyphenyl)methyl]-1,2,4-triazole
CID 72705832
1-phenylmethoxy-4-propoxybenzene
CID 10728874
1-(3-phenoxypropyl)pyrazole
CID 55028379
8-(4-phenylmethoxyphenoxy)octylazanium
CID 142204754
8-(4-phenylmethoxyphenoxy)octan-1-amine
CID 16720538
1-(8-bromooctoxy)-4-phenylmethoxybenzene
CID 86051798

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-phenylmethoxyphenoxy)propyl]-1,2,4-triazole?
The IUPAC name of 1-[3-(4-phenylmethoxyphenoxy)propyl]-1,2,4-triazole (CID 2199997) is 1-[3-(4-phenylmethoxyphenoxy)propyl]-1,2,4-triazole.
What is the SMILES notation for 1-[3-(4-phenylmethoxyphenoxy)propyl]-1,2,4-triazole?
The canonical SMILES for 1-[3-(4-phenylmethoxyphenoxy)propyl]-1,2,4-triazole is c1ccc(COc2ccc(OCCCn3cncn3)cc2)cc1.
What is the InChIKey of 1-[3-(4-phenylmethoxyphenoxy)propyl]-1,2,4-triazole?
The InChIKey is PISGYADAWDJUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-2-5-16(6-3-1)13-23-18-9-7-17(8-10-18)22-12-4-11-21-15-19-14-20-21/h1-3,5-10,14-15H,4,11-13H2.
What are the key properties of 1-[3-(4-phenylmethoxyphenoxy)propyl]-1,2,4-triazole?
1-[3-(4-phenylmethoxyphenoxy)propyl]-1,2,4-triazole has a molecular weight of 309.37 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-phenylmethoxyphenoxy)propyl]-1,2,4-triazole is sourced from PubChem (CID 2199997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).