5-(4-tert-butylphenyl)-2H-benzotriazole

C16H17N3 — CID 126668358

IUPAC5-(4-tert-butylphenyl)-2H-benzotriazole
SMILESCC(C)(C)c1ccc(-c2ccc3n[nH]nc3c2)cc1
InChIInChI=1S/C16H17N3/c1-16(2,3)13-7-4-11(5-8-13)12-6-9-14-15(10-12)18-19-17-14/h4-10H,1-3H3,(H,17,18,19)
InChIKeyGGKMCOHTGAYEPH-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.92
Rot. Bonds1

About 5-(4-tert-butylphenyl)-2H-benzotriazole

5-(4-tert-butylphenyl)-2H-benzotriazole (PubChem CID 126668358) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-2H-benzotriazole.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-2H-benzotriazole
PubChem CID126668358
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name5-(4-tert-butylphenyl)-2H-benzotriazole
SMILESCC(C)(C)c1ccc(-c2ccc3n[nH]nc3c2)cc1
InChIInChI=1S/C16H17N3/c1-16(2,3)13-7-4-11(5-8-13)12-6-9-14-15(10-12)18-19-17-14/h4-10H,1-3H3,(H,17,18,19)
InChIKeyGGKMCOHTGAYEPH-UHFFFAOYSA-N
XLogP3.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-2H-benzotriazole?
The IUPAC name of 5-(4-tert-butylphenyl)-2H-benzotriazole (CID 126668358) is 5-(4-tert-butylphenyl)-2H-benzotriazole.
What is the SMILES notation for 5-(4-tert-butylphenyl)-2H-benzotriazole?
The canonical SMILES for 5-(4-tert-butylphenyl)-2H-benzotriazole is CC(C)(C)c1ccc(-c2ccc3n[nH]nc3c2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-2H-benzotriazole?
The InChIKey is GGKMCOHTGAYEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-16(2,3)13-7-4-11(5-8-13)12-6-9-14-15(10-12)18-19-17-14/h4-10H,1-3H3,(H,17,18,19).
What are the key properties of 5-(4-tert-butylphenyl)-2H-benzotriazole?
5-(4-tert-butylphenyl)-2H-benzotriazole has a molecular weight of 251.33 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-2H-benzotriazole is sourced from PubChem (CID 126668358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).