1-(4-phenoxybutyl)-1,2,4-triazole

C12H15N3O — CID 71769157

IUPAC1-(4-phenoxybutyl)-1,2,4-triazole
SMILESc1ccc(OCCCCn2cncn2)cc1
InChIInChI=1S/C12H15N3O/c1-2-6-12(7-3-1)16-9-5-4-8-15-11-13-10-14-15/h1-3,6-7,10-11H,4-5,8-9H2
InChIKeyDZJSILQZSRTMTD-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.14
Rot. Bonds6

About 1-(4-phenoxybutyl)-1,2,4-triazole

1-(4-phenoxybutyl)-1,2,4-triazole (PubChem CID 71769157) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(4-phenoxybutyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-phenoxybutyl)-1,2,4-triazole
PubChem CID71769157
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1-(4-phenoxybutyl)-1,2,4-triazole
SMILESc1ccc(OCCCCn2cncn2)cc1
InChIInChI=1S/C12H15N3O/c1-2-6-12(7-3-1)16-9-5-4-8-15-11-13-10-14-15/h1-3,6-7,10-11H,4-5,8-9H2
InChIKeyDZJSILQZSRTMTD-UHFFFAOYSA-N
XLogP2.14
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.14
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-(4-phenoxybutyl)-1,2,4-triazole?
The IUPAC name of 1-(4-phenoxybutyl)-1,2,4-triazole (CID 71769157) is 1-(4-phenoxybutyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-phenoxybutyl)-1,2,4-triazole?
The canonical SMILES for 1-(4-phenoxybutyl)-1,2,4-triazole is c1ccc(OCCCCn2cncn2)cc1.
What is the InChIKey of 1-(4-phenoxybutyl)-1,2,4-triazole?
The InChIKey is DZJSILQZSRTMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-2-6-12(7-3-1)16-9-5-4-8-15-11-13-10-14-15/h1-3,6-7,10-11H,4-5,8-9H2.
What are the key properties of 1-(4-phenoxybutyl)-1,2,4-triazole?
1-(4-phenoxybutyl)-1,2,4-triazole has a molecular weight of 217.27 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxybutyl)-1,2,4-triazole is sourced from PubChem (CID 71769157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).