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

C19H20N4O3 — CID 162650104

IUPAC4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-3-nitrophenol
SMILESCC(C)(C)c1ccc(Cn2cc(-c3ccc(O)cc3[N+](=O)[O-])nn2)cc1
InChIInChI=1S/C19H20N4O3/c1-19(2,3)14-6-4-13(5-7-14)11-22-12-17(20-21-22)16-9-8-15(24)10-18(16)23(25)26/h4-10,12,24H,11H2,1-3H3
InChIKeyAZQRGPKBNOKIKJ-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.90
Rot. Bonds4

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

4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-3-nitrophenol (PubChem CID 162650104) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-3-nitrophenol.

Molecular Properties

Compound Name4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-3-nitrophenol
PubChem CID162650104
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-3-nitrophenol
SMILESCC(C)(C)c1ccc(Cn2cc(-c3ccc(O)cc3[N+](=O)[O-])nn2)cc1
InChIInChI=1S/C19H20N4O3/c1-19(2,3)14-6-4-13(5-7-14)11-22-12-17(20-21-22)16-9-8-15(24)10-18(16)23(25)26/h4-10,12,24H,11H2,1-3H3
InChIKeyAZQRGPKBNOKIKJ-UHFFFAOYSA-N
XLogP3.90
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-hydroxyphenyl)-1H-1,2,3-triazol-1-yl]phenol
CID 44585931
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
3-Amino-4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol
CID 162649129
4-[1-[(4-Propan-2-ylphenyl)methyl]triazol-4-yl]phenol
CID 122179793
5-Tert-butyl-2-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol
CID 162648668
2-[1-[(4-Tert-butylphenyl)methyl]triazol-4-yl]-5-methoxyaniline
CID 162658344
4-(4-Methoxy-2-nitrophenyl)-1-(4-methylphenyl)triazole
CID 132536797
3-[4-(4-Methylphenyl)triazol-1-yl]phenol
CID 122501201
2,6-Ditert-butyl-4-[1-[(4-nitrophenyl)methyl]pyrazol-3-yl]phenol
CID 136144645
3-[5-(4-Hydroxyphenyl)triazol-1-yl]phenol
CID 136400332
4-[1-(3-Nitrophenyl)triazol-4-yl]phenol
CID 156521610

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-3-nitrophenol?
The IUPAC name of 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-3-nitrophenol (CID 162650104) is 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-3-nitrophenol.
What is the SMILES notation for 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-3-nitrophenol?
The canonical SMILES for 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-3-nitrophenol is CC(C)(C)c1ccc(Cn2cc(-c3ccc(O)cc3[N+](=O)[O-])nn2)cc1.
What is the InChIKey of 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-3-nitrophenol?
The InChIKey is AZQRGPKBNOKIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-19(2,3)14-6-4-13(5-7-14)11-22-12-17(20-21-22)16-9-8-15(24)10-18(16)23(25)26/h4-10,12,24H,11H2,1-3H3.
What are the key properties of 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-3-nitrophenol?
4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-3-nitrophenol has a molecular weight of 352.39 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-3-nitrophenol is sourced from PubChem (CID 162650104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).