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

C19H22N4O — CID 162649129

IUPAC3-amino-4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol
SMILESCC(C)(C)c1ccc(Cn2cc(-c3ccc(O)cc3N)nn2)cc1
InChIInChI=1S/C19H22N4O/c1-19(2,3)14-6-4-13(5-7-14)11-23-12-18(21-22-23)16-9-8-15(24)10-17(16)20/h4-10,12,24H,11,20H2,1-3H3
InChIKeyZKVIWDQHNGWACL-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.58
Rot. Bonds3

About 3-amino-4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol

3-amino-4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol (PubChem CID 162649129) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-amino-4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol.

Molecular Properties

Compound Name3-amino-4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol
PubChem CID162649129
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name3-amino-4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol
SMILESCC(C)(C)c1ccc(Cn2cc(-c3ccc(O)cc3N)nn2)cc1
InChIInChI=1S/C19H22N4O/c1-19(2,3)14-6-4-13(5-7-14)11-23-12-18(21-22-23)16-9-8-15(24)10-17(16)20/h4-10,12,24H,11,20H2,1-3H3
InChIKeyZKVIWDQHNGWACL-UHFFFAOYSA-N
XLogP3.58
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-hydroxyphenyl)-1H-1,2,3-triazol-1-yl]phenol
CID 44585931
1-[4-(4-Butyltriazol-1-yl)phenyl]-3-(5-hydroxy-2-methylphenyl)urea
CID 162647417
4-[1-[(4-Tert-butylphenyl)methyl]triazol-4-yl]phenol
CID 162643471
1-[(4-Tert-butylphenyl)methyl]-4-(4-methoxy-2-nitrophenyl)triazole
CID 162644321
1-[(4-Tert-butylphenyl)methyl]-4-(4-methoxyphenyl)triazole
CID 162644385
4-[1-[(4-Tert-butylphenyl)methyl]triazol-4-yl]-3-nitrophenol
CID 162650104
4-[1-[(2-Methylphenyl)methyl]triazol-4-yl]phenol
CID 52944087
4-[1-[(3-Methylphenyl)methyl]triazol-4-yl]phenol
CID 52948301
4-[1-[(4-Propan-2-ylphenyl)methyl]triazol-4-yl]phenol
CID 122179793
2-[1-[(4-Propan-2-ylphenyl)methyl]triazol-4-yl]phenol
CID 122179795
3-[1-[(4-Propan-2-ylphenyl)methyl]triazol-4-yl]phenol
CID 122179796
4-[1-[(4-Tert-butylphenyl)methyl]triazol-4-yl]benzene-1,2-diol
CID 137083022

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol?
The IUPAC name of 3-amino-4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol (CID 162649129) is 3-amino-4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol.
What is the SMILES notation for 3-amino-4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol?
The canonical SMILES for 3-amino-4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol is CC(C)(C)c1ccc(Cn2cc(-c3ccc(O)cc3N)nn2)cc1.
What is the InChIKey of 3-amino-4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol?
The InChIKey is ZKVIWDQHNGWACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-19(2,3)14-6-4-13(5-7-14)11-23-12-18(21-22-23)16-9-8-15(24)10-17(16)20/h4-10,12,24H,11,20H2,1-3H3.
What are the key properties of 3-amino-4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol?
3-amino-4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol has a molecular weight of 322.41 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol is sourced from PubChem (CID 162649129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).