2-(benzotriazol-2-yl)-4,6-dimethylphenol

C28H26N6O2 — CID 90698610

IUPAC2-(benzotriazol-2-yl)-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(-n2nc3ccccc3n2)c1.Cc1cc(C)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/2C14H13N3O/c2*1-9-7-10(2)14(18)13(8-9)17-15-11-5-3-4-6-12(11)16-17/h2*3-8,18H,1-2H3
InChIKeyRBSNCPRVRBXKGC-UHFFFAOYSA-N
MW478.56 g/mol
LogP5.49
Rot. Bonds2

About 2-(benzotriazol-2-yl)-4,6-dimethylphenol

2-(benzotriazol-2-yl)-4,6-dimethylphenol (PubChem CID 90698610) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-4,6-dimethylphenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-4,6-dimethylphenol
PubChem CID90698610
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name2-(benzotriazol-2-yl)-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(-n2nc3ccccc3n2)c1.Cc1cc(C)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/2C14H13N3O/c2*1-9-7-10(2)14(18)13(8-9)17-15-11-5-3-4-6-12(11)16-17/h2*3-8,18H,1-2H3
InChIKeyRBSNCPRVRBXKGC-UHFFFAOYSA-N
XLogP5.49
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(5-iodobenzotriazol-2-yl)-4,6-dimethylphenol
CID 144572646
2-(5-chlorobenzotriazol-2-yl)-4,6-dimethylphenol;ethane
CID 54559127
2-(5,6-dimethylbenzotriazol-2-yl)-4,6-dimethylphenol;propan-2-one
CID 90812994
2-(benzotriazol-2-yl)-4-methyl-6-tri(propan-2-yl)silylphenol
CID 148702623
2-(benzotriazol-2-yl)-6-dodeca-1,3,5,7,9,11-hexaynyl-4-methylphenol
CID 20802004
2-(benzotriazol-2-yl)-4-[[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenoxy]methoxymethoxymethoxy]-6-methylphenol
CID 18720520
2-(benzotriazol-2-yl)-4-methylphenol;ethane
CID 91212938
1-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one
CID 71581988
2-(benzotriazol-2-yl)-4-methyl-6-(1-phenylpropan-2-yl)phenol
CID 135235557
N-[2-(2-hydroxy-3,5-dimethylphenyl)benzotriazol-5-yl]-3-oxobutanamide
CID 14274283
1,3-bis[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]imidazolidin-2-one
CID 139995346
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate
CID 22723757

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-4,6-dimethylphenol?
The IUPAC name of 2-(benzotriazol-2-yl)-4,6-dimethylphenol (CID 90698610) is 2-(benzotriazol-2-yl)-4,6-dimethylphenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-4,6-dimethylphenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-4,6-dimethylphenol is Cc1cc(C)c(O)c(-n2nc3ccccc3n2)c1.Cc1cc(C)c(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-(benzotriazol-2-yl)-4,6-dimethylphenol?
The InChIKey is RBSNCPRVRBXKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H13N3O/c2*1-9-7-10(2)14(18)13(8-9)17-15-11-5-3-4-6-12(11)16-17/h2*3-8,18H,1-2H3.
What are the key properties of 2-(benzotriazol-2-yl)-4,6-dimethylphenol?
2-(benzotriazol-2-yl)-4,6-dimethylphenol has a molecular weight of 478.56 g/mol, XLogP of 5.49, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-4,6-dimethylphenol is sourced from PubChem (CID 90698610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).