1-(2-phenyl-2-prop-2-enoxyoxepan-3-yl)-1,2,4-triazole

C17H21N3O2 — CID 118473731

IUPAC1-(2-phenyl-2-prop-2-enoxyoxepan-3-yl)-1,2,4-triazole
SMILESC=CCOC1(c2ccccc2)OCCCCC1n1cncn1
InChIInChI=1S/C17H21N3O2/c1-2-11-21-17(15-8-4-3-5-9-15)16(10-6-7-12-22-17)20-14-18-13-19-20/h2-5,8-9,13-14,16H,1,6-7,10-12H2
InChIKeyGNTFRDFLBSZNRV-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.08
Rot. Bonds5

About 1-(2-phenyl-2-prop-2-enoxyoxepan-3-yl)-1,2,4-triazole

1-(2-phenyl-2-prop-2-enoxyoxepan-3-yl)-1,2,4-triazole (PubChem CID 118473731) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-(2-phenyl-2-prop-2-enoxyoxepan-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-phenyl-2-prop-2-enoxyoxepan-3-yl)-1,2,4-triazole
PubChem CID118473731
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-(2-phenyl-2-prop-2-enoxyoxepan-3-yl)-1,2,4-triazole
SMILESC=CCOC1(c2ccccc2)OCCCCC1n1cncn1
InChIInChI=1S/C17H21N3O2/c1-2-11-21-17(15-8-4-3-5-9-15)16(10-6-7-12-22-17)20-14-18-13-19-20/h2-5,8-9,13-14,16H,1,6-7,10-12H2
InChIKeyGNTFRDFLBSZNRV-UHFFFAOYSA-N
XLogP3.08
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenyl-2-prop-2-enoxyoxepan-3-yl)-1,2,4-triazole?
The IUPAC name of 1-(2-phenyl-2-prop-2-enoxyoxepan-3-yl)-1,2,4-triazole (CID 118473731) is 1-(2-phenyl-2-prop-2-enoxyoxepan-3-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(2-phenyl-2-prop-2-enoxyoxepan-3-yl)-1,2,4-triazole?
The canonical SMILES for 1-(2-phenyl-2-prop-2-enoxyoxepan-3-yl)-1,2,4-triazole is C=CCOC1(c2ccccc2)OCCCCC1n1cncn1.
What is the InChIKey of 1-(2-phenyl-2-prop-2-enoxyoxepan-3-yl)-1,2,4-triazole?
The InChIKey is GNTFRDFLBSZNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-2-11-21-17(15-8-4-3-5-9-15)16(10-6-7-12-22-17)20-14-18-13-19-20/h2-5,8-9,13-14,16H,1,6-7,10-12H2.
What are the key properties of 1-(2-phenyl-2-prop-2-enoxyoxepan-3-yl)-1,2,4-triazole?
1-(2-phenyl-2-prop-2-enoxyoxepan-3-yl)-1,2,4-triazole has a molecular weight of 299.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyl-2-prop-2-enoxyoxepan-3-yl)-1,2,4-triazole is sourced from PubChem (CID 118473731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).