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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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).