4-(5-tert-butyl-2-methylphenyl)-1,2,4-triazole

C13H17N3 — CID 146480340

IUPAC4-(5-tert-butyl-2-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(C(C)(C)C)cc1-n1cnnc1
InChIInChI=1S/C13H17N3/c1-10-5-6-11(13(2,3)4)7-12(10)16-8-14-15-9-16/h5-9H,1-4H3
InChIKeyZULIXBLHKAFWMK-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.87
Rot. Bonds1

About 4-(5-tert-butyl-2-methylphenyl)-1,2,4-triazole

4-(5-tert-butyl-2-methylphenyl)-1,2,4-triazole (PubChem CID 146480340) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-(5-tert-butyl-2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(5-tert-butyl-2-methylphenyl)-1,2,4-triazole
PubChem CID146480340
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name4-(5-tert-butyl-2-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(C(C)(C)C)cc1-n1cnnc1
InChIInChI=1S/C13H17N3/c1-10-5-6-11(13(2,3)4)7-12(10)16-8-14-15-9-16/h5-9H,1-4H3
InChIKeyZULIXBLHKAFWMK-UHFFFAOYSA-N
XLogP2.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 4-(5-tert-butyl-2-methylphenyl)-1,2,4-triazole (CID 146480340) is 4-(5-tert-butyl-2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-(5-tert-butyl-2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 4-(5-tert-butyl-2-methylphenyl)-1,2,4-triazole is Cc1ccc(C(C)(C)C)cc1-n1cnnc1.
What is the InChIKey of 4-(5-tert-butyl-2-methylphenyl)-1,2,4-triazole?
The InChIKey is ZULIXBLHKAFWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-10-5-6-11(13(2,3)4)7-12(10)16-8-14-15-9-16/h5-9H,1-4H3.
What are the key properties of 4-(5-tert-butyl-2-methylphenyl)-1,2,4-triazole?
4-(5-tert-butyl-2-methylphenyl)-1,2,4-triazole has a molecular weight of 215.30 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 146480340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).