4-(benzotriazol-1-ylmethyl)-2,6-ditert-butylphenol

C21H27N3O — CID 853521

IUPAC4-(benzotriazol-1-ylmethyl)-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(Cn2nnc3ccccc32)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H27N3O/c1-20(2,3)15-11-14(12-16(19(15)25)21(4,5)6)13-24-18-10-8-7-9-17(18)22-23-24/h7-12,25H,13H2,1-6H3
InChIKeyGWSPSHZOUXLFPN-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.78
Rot. Bonds2

About 4-(benzotriazol-1-ylmethyl)-2,6-ditert-butylphenol

4-(benzotriazol-1-ylmethyl)-2,6-ditert-butylphenol (PubChem CID 853521) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethyl)-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-(benzotriazol-1-ylmethyl)-2,6-ditert-butylphenol
PubChem CID853521
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name4-(benzotriazol-1-ylmethyl)-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(Cn2nnc3ccccc32)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H27N3O/c1-20(2,3)15-11-14(12-16(19(15)25)21(4,5)6)13-24-18-10-8-7-9-17(18)22-23-24/h7-12,25H,13H2,1-6H3
InChIKeyGWSPSHZOUXLFPN-UHFFFAOYSA-N
XLogP4.78
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-1,2,3-Benzotriazol-1-ylmethyl)-6-tert-butyl-4-methylphenol
CID 5173753
2-(1H-1,2,3-Benzotriazol-1-ylmethyl)phenol
CID 3491594
2-(1H-1,2,3-Benzotriazol-1-ylmethyl)-4-methylphenol
CID 3764715
2-(1H-1,2,3-Benzotriazol-1-ylmethyl)-6-methylphenol
CID 3696191
2-(1H-1,2,3-Benzotriazol-1-ylmethyl)-6-tert-butylphenol
CID 3828526
2-[1-(1H-1,2,3-Benzotriazol-1-yl)ethyl]-6-methylphenol
CID 3803619
2-Tert-butyl-6-[(6-methylbenzotriazol-1-yl)methyl]phenol
CID 5173754
4-[1-[(4-Tert-butylphenyl)methyl]triazol-4-yl]phenol
CID 162643471
1-[(2-Methoxy-5-methylphenyl)methyl]benzotriazole
CID 5149956
4-(3-Benzyl-5-phenyltriazol-4-yl)phenol
CID 162663843
4-[(4,5-Diphenyltriazol-1-yl)methyl]phenol
CID 162670143
4-(1-Benzyl-5-phenyltriazol-4-yl)phenol
CID 162672433

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-ylmethyl)-2,6-ditert-butylphenol?
The IUPAC name of 4-(benzotriazol-1-ylmethyl)-2,6-ditert-butylphenol (CID 853521) is 4-(benzotriazol-1-ylmethyl)-2,6-ditert-butylphenol.
What is the SMILES notation for 4-(benzotriazol-1-ylmethyl)-2,6-ditert-butylphenol?
The canonical SMILES for 4-(benzotriazol-1-ylmethyl)-2,6-ditert-butylphenol is CC(C)(C)c1cc(Cn2nnc3ccccc32)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-(benzotriazol-1-ylmethyl)-2,6-ditert-butylphenol?
The InChIKey is GWSPSHZOUXLFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-20(2,3)15-11-14(12-16(19(15)25)21(4,5)6)13-24-18-10-8-7-9-17(18)22-23-24/h7-12,25H,13H2,1-6H3.
What are the key properties of 4-(benzotriazol-1-ylmethyl)-2,6-ditert-butylphenol?
4-(benzotriazol-1-ylmethyl)-2,6-ditert-butylphenol has a molecular weight of 337.47 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-ylmethyl)-2,6-ditert-butylphenol is sourced from PubChem (CID 853521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).