1-(3-naphthalen-2-yloxypropoxymethyl)-4-phenyltriazole

C22H21N3O2 — CID 71043104

IUPAC1-(3-naphthalen-2-yloxypropoxymethyl)-4-phenyltriazole
SMILESc1ccc(-c2cn(COCCCOc3ccc4ccccc4c3)nn2)cc1
InChIInChI=1S/C22H21N3O2/c1-2-8-19(9-3-1)22-16-25(24-23-22)17-26-13-6-14-27-21-12-11-18-7-4-5-10-20(18)15-21/h1-5,7-12,15-16H,6,13-14,17H2
InChIKeyCRKCMTUZHVKUQF-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.54
Rot. Bonds8

About 1-(3-naphthalen-2-yloxypropoxymethyl)-4-phenyltriazole

1-(3-naphthalen-2-yloxypropoxymethyl)-4-phenyltriazole (PubChem CID 71043104) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-(3-naphthalen-2-yloxypropoxymethyl)-4-phenyltriazole.

Molecular Properties

Compound Name1-(3-naphthalen-2-yloxypropoxymethyl)-4-phenyltriazole
PubChem CID71043104
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name1-(3-naphthalen-2-yloxypropoxymethyl)-4-phenyltriazole
SMILESc1ccc(-c2cn(COCCCOc3ccc4ccccc4c3)nn2)cc1
InChIInChI=1S/C22H21N3O2/c1-2-8-19(9-3-1)22-16-25(24-23-22)17-26-13-6-14-27-21-12-11-18-7-4-5-10-20(18)15-21/h1-5,7-12,15-16H,6,13-14,17H2
InChIKeyCRKCMTUZHVKUQF-UHFFFAOYSA-N
XLogP4.54
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-naphthalen-2-yloxypropoxymethyl)-4-phenyltriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-naphthalen-2-yloxypropoxymethyl)-4-phenyltriazole?
The IUPAC name of 1-(3-naphthalen-2-yloxypropoxymethyl)-4-phenyltriazole (CID 71043104) is 1-(3-naphthalen-2-yloxypropoxymethyl)-4-phenyltriazole.
What is the SMILES notation for 1-(3-naphthalen-2-yloxypropoxymethyl)-4-phenyltriazole?
The canonical SMILES for 1-(3-naphthalen-2-yloxypropoxymethyl)-4-phenyltriazole is c1ccc(-c2cn(COCCCOc3ccc4ccccc4c3)nn2)cc1.
What is the InChIKey of 1-(3-naphthalen-2-yloxypropoxymethyl)-4-phenyltriazole?
The InChIKey is CRKCMTUZHVKUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-2-8-19(9-3-1)22-16-25(24-23-22)17-26-13-6-14-27-21-12-11-18-7-4-5-10-20(18)15-21/h1-5,7-12,15-16H,6,13-14,17H2.
What are the key properties of 1-(3-naphthalen-2-yloxypropoxymethyl)-4-phenyltriazole?
1-(3-naphthalen-2-yloxypropoxymethyl)-4-phenyltriazole has a molecular weight of 359.43 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-naphthalen-2-yloxypropoxymethyl)-4-phenyltriazole is sourced from PubChem (CID 71043104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).