1-[4-(3,5-dimethylphenoxy)butyl]-1,2,4-triazole

C14H19N3O — CID 2199037

IUPAC1-[4-(3,5-dimethylphenoxy)butyl]-1,2,4-triazole
SMILESCc1cc(C)cc(OCCCCn2cncn2)c1
InChIInChI=1S/C14H19N3O/c1-12-7-13(2)9-14(8-12)18-6-4-3-5-17-11-15-10-16-17/h7-11H,3-6H2,1-2H3
InChIKeyAZBPIUIVISPLQZ-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.75
Rot. Bonds6

About 1-[4-(3,5-dimethylphenoxy)butyl]-1,2,4-triazole

1-[4-(3,5-dimethylphenoxy)butyl]-1,2,4-triazole (PubChem CID 2199037) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylphenoxy)butyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-(3,5-dimethylphenoxy)butyl]-1,2,4-triazole
PubChem CID2199037
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name1-[4-(3,5-dimethylphenoxy)butyl]-1,2,4-triazole
SMILESCc1cc(C)cc(OCCCCn2cncn2)c1
InChIInChI=1S/C14H19N3O/c1-12-7-13(2)9-14(8-12)18-6-4-3-5-17-11-15-10-16-17/h7-11H,3-6H2,1-2H3
InChIKeyAZBPIUIVISPLQZ-UHFFFAOYSA-N
XLogP2.75
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(3,5-dimethylphenoxy)butyl]-1,2,4-triazole 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-[4-(3,5-dimethylphenoxy)butyl]-1,2,4-triazole?
The IUPAC name of 1-[4-(3,5-dimethylphenoxy)butyl]-1,2,4-triazole (CID 2199037) is 1-[4-(3,5-dimethylphenoxy)butyl]-1,2,4-triazole.
What is the SMILES notation for 1-[4-(3,5-dimethylphenoxy)butyl]-1,2,4-triazole?
The canonical SMILES for 1-[4-(3,5-dimethylphenoxy)butyl]-1,2,4-triazole is Cc1cc(C)cc(OCCCCn2cncn2)c1.
What is the InChIKey of 1-[4-(3,5-dimethylphenoxy)butyl]-1,2,4-triazole?
The InChIKey is AZBPIUIVISPLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-12-7-13(2)9-14(8-12)18-6-4-3-5-17-11-15-10-16-17/h7-11H,3-6H2,1-2H3.
What are the key properties of 1-[4-(3,5-dimethylphenoxy)butyl]-1,2,4-triazole?
1-[4-(3,5-dimethylphenoxy)butyl]-1,2,4-triazole has a molecular weight of 245.33 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylphenoxy)butyl]-1,2,4-triazole is sourced from PubChem (CID 2199037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).