4-tert-butyl-3-(2,4,6-trimethylphenyl)-1,2,4-triazole

C15H21N3 — CID 113301219

IUPAC4-tert-butyl-3-(2,4,6-trimethylphenyl)-1,2,4-triazole
SMILESCc1cc(C)c(-c2nncn2C(C)(C)C)c(C)c1
InChIInChI=1S/C15H21N3/c1-10-7-11(2)13(12(3)8-10)14-17-16-9-18(14)15(4,5)6/h7-9H,1-6H3
InChIKeyISYQQLOBELKIBT-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.63
Rot. Bonds1

About 4-tert-butyl-3-(2,4,6-trimethylphenyl)-1,2,4-triazole

4-tert-butyl-3-(2,4,6-trimethylphenyl)-1,2,4-triazole (PubChem CID 113301219) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-tert-butyl-3-(2,4,6-trimethylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(2,4,6-trimethylphenyl)-1,2,4-triazole
PubChem CID113301219
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name4-tert-butyl-3-(2,4,6-trimethylphenyl)-1,2,4-triazole
SMILESCc1cc(C)c(-c2nncn2C(C)(C)C)c(C)c1
InChIInChI=1S/C15H21N3/c1-10-7-11(2)13(12(3)8-10)14-17-16-9-18(14)15(4,5)6/h7-9H,1-6H3
InChIKeyISYQQLOBELKIBT-UHFFFAOYSA-N
XLogP3.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-3-(2,4-dimethylphenyl)-1,2,4-triazole
CID 113301166
4-tert-butyl-3-(4,5-dimethylthiophen-2-yl)-1,2,4-triazole
CID 115394535
[4-tert-butyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396470
4-tert-butyl-3-(3,4-dichlorophenyl)-1,2,4-triazole
CID 115394372
4-tert-butyl-3-(4-chlorophenyl)-1,2,4-triazole
CID 115394494
3-(4-tert-butyl-1,2,4-triazol-3-yl)-5-fluoropyridine
CID 104786808
5-(4-tert-butyl-1,2,4-triazol-3-yl)-2-methyl-1H-pyridin-4-one
CID 136812988
4-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1,2,4-triazole
CID 113301221
4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-1,2,4-triazole
CID 164927648
fluorocopper;1-methyl-3-(2,4,6-trimethylphenyl)pyrazole
CID 140599675
[4-methyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]methanol
CID 113301762
3-(2,4,6-trimethylphenyl)pyridazine
CID 67379258

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(2,4,6-trimethylphenyl)-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(2,4,6-trimethylphenyl)-1,2,4-triazole (CID 113301219) is 4-tert-butyl-3-(2,4,6-trimethylphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(2,4,6-trimethylphenyl)-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(2,4,6-trimethylphenyl)-1,2,4-triazole is Cc1cc(C)c(-c2nncn2C(C)(C)C)c(C)c1.
What is the InChIKey of 4-tert-butyl-3-(2,4,6-trimethylphenyl)-1,2,4-triazole?
The InChIKey is ISYQQLOBELKIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-10-7-11(2)13(12(3)8-10)14-17-16-9-18(14)15(4,5)6/h7-9H,1-6H3.
What are the key properties of 4-tert-butyl-3-(2,4,6-trimethylphenyl)-1,2,4-triazole?
4-tert-butyl-3-(2,4,6-trimethylphenyl)-1,2,4-triazole has a molecular weight of 243.35 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(2,4,6-trimethylphenyl)-1,2,4-triazole is sourced from PubChem (CID 113301219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).