1-(3-phenoxypropyl)-1,2,4-triazole

C11H13N3O — CID 60771734

IUPAC1-(3-phenoxypropyl)-1,2,4-triazole
SMILESc1ccc(OCCCn2cncn2)cc1
InChIInChI=1S/C11H13N3O/c1-2-5-11(6-3-1)15-8-4-7-14-10-12-9-13-14/h1-3,5-6,9-10H,4,7-8H2
InChIKeyNJSXLCVQTJCYMB-UHFFFAOYSA-N
MW203.25 g/mol
LogP1.75
Rot. Bonds5

About 1-(3-phenoxypropyl)-1,2,4-triazole

1-(3-phenoxypropyl)-1,2,4-triazole (PubChem CID 60771734) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is 1-(3-phenoxypropyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-phenoxypropyl)-1,2,4-triazole
PubChem CID60771734
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name1-(3-phenoxypropyl)-1,2,4-triazole
SMILESc1ccc(OCCCn2cncn2)cc1
InChIInChI=1S/C11H13N3O/c1-2-5-11(6-3-1)15-8-4-7-14-10-12-9-13-14/h1-3,5-6,9-10H,4,7-8H2
InChIKeyNJSXLCVQTJCYMB-UHFFFAOYSA-N
XLogP1.75
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
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 1-(3-phenoxypropyl)-1,2,4-triazole?
The IUPAC name of 1-(3-phenoxypropyl)-1,2,4-triazole (CID 60771734) is 1-(3-phenoxypropyl)-1,2,4-triazole.
What is the SMILES notation for 1-(3-phenoxypropyl)-1,2,4-triazole?
The canonical SMILES for 1-(3-phenoxypropyl)-1,2,4-triazole is c1ccc(OCCCn2cncn2)cc1.
What is the InChIKey of 1-(3-phenoxypropyl)-1,2,4-triazole?
The InChIKey is NJSXLCVQTJCYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-2-5-11(6-3-1)15-8-4-7-14-10-12-9-13-14/h1-3,5-6,9-10H,4,7-8H2.
What are the key properties of 1-(3-phenoxypropyl)-1,2,4-triazole?
1-(3-phenoxypropyl)-1,2,4-triazole has a molecular weight of 203.25 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenoxypropyl)-1,2,4-triazole is sourced from PubChem (CID 60771734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).