2-[5,6-bis(hydroxymethyl)benzotriazol-2-yl]-6-tert-butyl-4-methylphenol

C19H23N3O3 — CID 89032326

IUPAC2-[5,6-bis(hydroxymethyl)benzotriazol-2-yl]-6-tert-butyl-4-methylphenol
SMILESCc1cc(-n2nc3cc(CO)c(CO)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H23N3O3/c1-11-5-14(19(2,3)4)18(25)17(6-11)22-20-15-7-12(9-23)13(10-24)8-16(15)21-22/h5-8,23-25H,9-10H2,1-4H3
InChIKeyXIMCMMPEOWUAFN-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.72
Rot. Bonds3

About 2-[5,6-bis(hydroxymethyl)benzotriazol-2-yl]-6-tert-butyl-4-methylphenol

2-[5,6-bis(hydroxymethyl)benzotriazol-2-yl]-6-tert-butyl-4-methylphenol (PubChem CID 89032326) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[5,6-bis(hydroxymethyl)benzotriazol-2-yl]-6-tert-butyl-4-methylphenol.

Molecular Properties

Compound Name2-[5,6-bis(hydroxymethyl)benzotriazol-2-yl]-6-tert-butyl-4-methylphenol
PubChem CID89032326
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name2-[5,6-bis(hydroxymethyl)benzotriazol-2-yl]-6-tert-butyl-4-methylphenol
SMILESCc1cc(-n2nc3cc(CO)c(CO)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H23N3O3/c1-11-5-14(19(2,3)4)18(25)17(6-11)22-20-15-7-12(9-23)13(10-24)8-16(15)21-22/h5-8,23-25H,9-10H2,1-4H3
InChIKeyXIMCMMPEOWUAFN-UHFFFAOYSA-N
XLogP2.72
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol
CID 154974006
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;uranium;vanadium
CID 159773786
2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazole-5-carbonitrile
CID 87404105
2-tert-butyl-6-[5-(4-hydroxyanilino)benzotriazol-2-yl]-4-methylphenol
CID 164776488
2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one
CID 160836131
2-tert-butyl-4-methyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol
CID 14204972
2-tert-butyl-6-(5-tert-butylsulfonylbenzotriazol-2-yl)-4-methylphenol
CID 176607492
2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]phenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol
CID 163427262
2-tert-butyl-4-methyl-6-[5-[2-[methyl(methylidene)-λ4-sulfanyl]ethyl]benzotriazol-2-yl]phenol
CID 140801651
2-(5-anilinobenzotriazol-2-yl)-6-tert-butyl-4-methylphenol
CID 155248900
N-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide
CID 14274284
1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]butan-2-one
CID 160551530

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-bis(hydroxymethyl)benzotriazol-2-yl]-6-tert-butyl-4-methylphenol?
The IUPAC name of 2-[5,6-bis(hydroxymethyl)benzotriazol-2-yl]-6-tert-butyl-4-methylphenol (CID 89032326) is 2-[5,6-bis(hydroxymethyl)benzotriazol-2-yl]-6-tert-butyl-4-methylphenol.
What is the SMILES notation for 2-[5,6-bis(hydroxymethyl)benzotriazol-2-yl]-6-tert-butyl-4-methylphenol?
The canonical SMILES for 2-[5,6-bis(hydroxymethyl)benzotriazol-2-yl]-6-tert-butyl-4-methylphenol is Cc1cc(-n2nc3cc(CO)c(CO)cc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[5,6-bis(hydroxymethyl)benzotriazol-2-yl]-6-tert-butyl-4-methylphenol?
The InChIKey is XIMCMMPEOWUAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-11-5-14(19(2,3)4)18(25)17(6-11)22-20-15-7-12(9-23)13(10-24)8-16(15)21-22/h5-8,23-25H,9-10H2,1-4H3.
What are the key properties of 2-[5,6-bis(hydroxymethyl)benzotriazol-2-yl]-6-tert-butyl-4-methylphenol?
2-[5,6-bis(hydroxymethyl)benzotriazol-2-yl]-6-tert-butyl-4-methylphenol has a molecular weight of 341.41 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-bis(hydroxymethyl)benzotriazol-2-yl]-6-tert-butyl-4-methylphenol is sourced from PubChem (CID 89032326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).