4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol

C19H21N3O — CID 162643471

IUPAC4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol
SMILESCC(C)(C)c1ccc(Cn2cc(-c3ccc(O)cc3)nn2)cc1
InChIInChI=1S/C19H21N3O/c1-19(2,3)16-8-4-14(5-9-16)12-22-13-18(20-21-22)15-6-10-17(23)11-7-15/h4-11,13,23H,12H2,1-3H3
InChIKeyFYNDRQYTFJJMIO-UHFFFAOYSA-N
MW307.40 g/mol
LogP4.00
Rot. Bonds3

About 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol

4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol (PubChem CID 162643471) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol.

Molecular Properties

Compound Name4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol
PubChem CID162643471
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol
SMILESCC(C)(C)c1ccc(Cn2cc(-c3ccc(O)cc3)nn2)cc1
InChIInChI=1S/C19H21N3O/c1-19(2,3)16-8-4-14(5-9-16)12-22-13-18(20-21-22)15-6-10-17(23)11-7-15/h4-11,13,23H,12H2,1-3H3
InChIKeyFYNDRQYTFJJMIO-UHFFFAOYSA-N
XLogP4.00
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol?
The IUPAC name of 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol (CID 162643471) is 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol.
What is the SMILES notation for 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol?
The canonical SMILES for 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol is CC(C)(C)c1ccc(Cn2cc(-c3ccc(O)cc3)nn2)cc1.
What is the InChIKey of 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol?
The InChIKey is FYNDRQYTFJJMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-19(2,3)16-8-4-14(5-9-16)12-22-13-18(20-21-22)15-6-10-17(23)11-7-15/h4-11,13,23H,12H2,1-3H3.
What are the key properties of 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol?
4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol has a molecular weight of 307.40 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol is sourced from PubChem (CID 162643471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).