3-(oxolan-3-yl)-5-(3-phenylmethoxypropyl)-1H-1,2,4-triazole

C16H21N3O2 — CID 74244371

IUPAC3-(oxolan-3-yl)-5-(3-phenylmethoxypropyl)-1H-1,2,4-triazole
SMILESc1ccc(COCCCc2nc(C3CCOC3)n[nH]2)cc1
InChIInChI=1S/C16H21N3O2/c1-2-5-13(6-3-1)11-20-9-4-7-15-17-16(19-18-15)14-8-10-21-12-14/h1-3,5-6,14H,4,7-12H2,(H,17,18,19)
InChIKeyAVZVHYJZQQSPRU-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.46
Rot. Bonds7

About 3-(oxolan-3-yl)-5-(3-phenylmethoxypropyl)-1H-1,2,4-triazole

3-(oxolan-3-yl)-5-(3-phenylmethoxypropyl)-1H-1,2,4-triazole (PubChem CID 74244371) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(oxolan-3-yl)-5-(3-phenylmethoxypropyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(oxolan-3-yl)-5-(3-phenylmethoxypropyl)-1H-1,2,4-triazole
PubChem CID74244371
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-(oxolan-3-yl)-5-(3-phenylmethoxypropyl)-1H-1,2,4-triazole
SMILESc1ccc(COCCCc2nc(C3CCOC3)n[nH]2)cc1
InChIInChI=1S/C16H21N3O2/c1-2-5-13(6-3-1)11-20-9-4-7-15-17-16(19-18-15)14-8-10-21-12-14/h1-3,5-6,14H,4,7-12H2,(H,17,18,19)
InChIKeyAVZVHYJZQQSPRU-UHFFFAOYSA-N
XLogP2.46
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-3-yl)-5-(3-phenylmethoxypropyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(oxolan-3-yl)-5-(3-phenylmethoxypropyl)-1H-1,2,4-triazole (CID 74244371) is 3-(oxolan-3-yl)-5-(3-phenylmethoxypropyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(oxolan-3-yl)-5-(3-phenylmethoxypropyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(oxolan-3-yl)-5-(3-phenylmethoxypropyl)-1H-1,2,4-triazole is c1ccc(COCCCc2nc(C3CCOC3)n[nH]2)cc1.
What is the InChIKey of 3-(oxolan-3-yl)-5-(3-phenylmethoxypropyl)-1H-1,2,4-triazole?
The InChIKey is AVZVHYJZQQSPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-5-13(6-3-1)11-20-9-4-7-15-17-16(19-18-15)14-8-10-21-12-14/h1-3,5-6,14H,4,7-12H2,(H,17,18,19).
What are the key properties of 3-(oxolan-3-yl)-5-(3-phenylmethoxypropyl)-1H-1,2,4-triazole?
3-(oxolan-3-yl)-5-(3-phenylmethoxypropyl)-1H-1,2,4-triazole has a molecular weight of 287.36 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-3-yl)-5-(3-phenylmethoxypropyl)-1H-1,2,4-triazole is sourced from PubChem (CID 74244371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).