2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazole-5-carbonitrile

C18H18N4O — CID 87404105

IUPAC2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazole-5-carbonitrile
SMILESCc1cc(-n2nc3ccc(C#N)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H18N4O/c1-11-7-13(18(2,3)4)17(23)16(8-11)22-20-14-6-5-12(10-19)9-15(14)21-22/h5-9,23H,1-4H3
InChIKeyNKFFMEHAWLKPLE-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.60
Rot. Bonds1

About 2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazole-5-carbonitrile

2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazole-5-carbonitrile (PubChem CID 87404105) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazole-5-carbonitrile.

Molecular Properties

Compound Name2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazole-5-carbonitrile
PubChem CID87404105
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazole-5-carbonitrile
SMILESCc1cc(-n2nc3ccc(C#N)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H18N4O/c1-11-7-13(18(2,3)4)17(23)16(8-11)22-20-14-6-5-12(10-19)9-15(14)21-22/h5-9,23H,1-4H3
InChIKeyNKFFMEHAWLKPLE-UHFFFAOYSA-N
XLogP3.60
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazole-5-carbonitrile?
The IUPAC name of 2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazole-5-carbonitrile (CID 87404105) is 2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazole-5-carbonitrile.
What is the SMILES notation for 2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazole-5-carbonitrile?
The canonical SMILES for 2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazole-5-carbonitrile is Cc1cc(-n2nc3ccc(C#N)cc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazole-5-carbonitrile?
The InChIKey is NKFFMEHAWLKPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-11-7-13(18(2,3)4)17(23)16(8-11)22-20-14-6-5-12(10-19)9-15(14)21-22/h5-9,23H,1-4H3.
What are the key properties of 2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazole-5-carbonitrile?
2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazole-5-carbonitrile has a molecular weight of 306.37 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazole-5-carbonitrile is sourced from PubChem (CID 87404105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).