5-tert-butyl-3-(2-methoxyethyl)-1-phenyl-1,2,4-triazole

C15H21N3O — CID 138006137

IUPAC5-tert-butyl-3-(2-methoxyethyl)-1-phenyl-1,2,4-triazole
SMILESCOCCc1nc(C(C)(C)C)n(-c2ccccc2)n1
InChIInChI=1S/C15H21N3O/c1-15(2,3)14-16-13(10-11-19-4)17-18(14)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKeyRYTBHJJLJFKGFT-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.75
Rot. Bonds4

About 5-tert-butyl-3-(2-methoxyethyl)-1-phenyl-1,2,4-triazole

5-tert-butyl-3-(2-methoxyethyl)-1-phenyl-1,2,4-triazole (PubChem CID 138006137) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 5-tert-butyl-3-(2-methoxyethyl)-1-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name5-tert-butyl-3-(2-methoxyethyl)-1-phenyl-1,2,4-triazole
PubChem CID138006137
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name5-tert-butyl-3-(2-methoxyethyl)-1-phenyl-1,2,4-triazole
SMILESCOCCc1nc(C(C)(C)C)n(-c2ccccc2)n1
InChIInChI=1S/C15H21N3O/c1-15(2,3)14-16-13(10-11-19-4)17-18(14)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKeyRYTBHJJLJFKGFT-UHFFFAOYSA-N
XLogP2.75
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2-methoxyethyl)-1-phenyl-1,2,4-triazole?
The IUPAC name of 5-tert-butyl-3-(2-methoxyethyl)-1-phenyl-1,2,4-triazole (CID 138006137) is 5-tert-butyl-3-(2-methoxyethyl)-1-phenyl-1,2,4-triazole.
What is the SMILES notation for 5-tert-butyl-3-(2-methoxyethyl)-1-phenyl-1,2,4-triazole?
The canonical SMILES for 5-tert-butyl-3-(2-methoxyethyl)-1-phenyl-1,2,4-triazole is COCCc1nc(C(C)(C)C)n(-c2ccccc2)n1.
What is the InChIKey of 5-tert-butyl-3-(2-methoxyethyl)-1-phenyl-1,2,4-triazole?
The InChIKey is RYTBHJJLJFKGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-15(2,3)14-16-13(10-11-19-4)17-18(14)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3.
What are the key properties of 5-tert-butyl-3-(2-methoxyethyl)-1-phenyl-1,2,4-triazole?
5-tert-butyl-3-(2-methoxyethyl)-1-phenyl-1,2,4-triazole has a molecular weight of 259.35 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(2-methoxyethyl)-1-phenyl-1,2,4-triazole is sourced from PubChem (CID 138006137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).