3-[(4-tert-butylphenoxy)methyl]-1,5-dimethyl-1,2,4-triazole

C15H21N3O — CID 131889183

IUPAC3-[(4-tert-butylphenoxy)methyl]-1,5-dimethyl-1,2,4-triazole
SMILESCc1nc(COc2ccc(C(C)(C)C)cc2)nn1C
InChIInChI=1S/C15H21N3O/c1-11-16-14(17-18(11)5)10-19-13-8-6-12(7-9-13)15(2,3)4/h6-9H,10H2,1-5H3
InChIKeyFRIANXZNQRXHHR-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.00
Rot. Bonds3

About 3-[(4-tert-butylphenoxy)methyl]-1,5-dimethyl-1,2,4-triazole

3-[(4-tert-butylphenoxy)methyl]-1,5-dimethyl-1,2,4-triazole (PubChem CID 131889183) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[(4-tert-butylphenoxy)methyl]-1,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-tert-butylphenoxy)methyl]-1,5-dimethyl-1,2,4-triazole
PubChem CID131889183
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-[(4-tert-butylphenoxy)methyl]-1,5-dimethyl-1,2,4-triazole
SMILESCc1nc(COc2ccc(C(C)(C)C)cc2)nn1C
InChIInChI=1S/C15H21N3O/c1-11-16-14(17-18(11)5)10-19-13-8-6-12(7-9-13)15(2,3)4/h6-9H,10H2,1-5H3
InChIKeyFRIANXZNQRXHHR-UHFFFAOYSA-N
XLogP3.00
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(4-tert-butylphenoxy)methyl]-1,5-dimethyl-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 3-[(4-tert-butylphenoxy)methyl]-1,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-1,5-dimethyl-1,2,4-triazole (CID 131889183) is 3-[(4-tert-butylphenoxy)methyl]-1,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-tert-butylphenoxy)methyl]-1,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-tert-butylphenoxy)methyl]-1,5-dimethyl-1,2,4-triazole is Cc1nc(COc2ccc(C(C)(C)C)cc2)nn1C.
What is the InChIKey of 3-[(4-tert-butylphenoxy)methyl]-1,5-dimethyl-1,2,4-triazole?
The InChIKey is FRIANXZNQRXHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-11-16-14(17-18(11)5)10-19-13-8-6-12(7-9-13)15(2,3)4/h6-9H,10H2,1-5H3.
What are the key properties of 3-[(4-tert-butylphenoxy)methyl]-1,5-dimethyl-1,2,4-triazole?
3-[(4-tert-butylphenoxy)methyl]-1,5-dimethyl-1,2,4-triazole has a molecular weight of 259.35 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenoxy)methyl]-1,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 131889183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).