1-[(4-tert-butylphenyl)methyl]-4-(4-methoxyphenyl)triazole

C20H23N3O — CID 162644385

IUPAC1-[(4-tert-butylphenyl)methyl]-4-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)cc1
InChIInChI=1S/C20H23N3O/c1-20(2,3)17-9-5-15(6-10-17)13-23-14-19(21-22-23)16-7-11-18(24-4)12-8-16/h5-12,14H,13H2,1-4H3
InChIKeyXGJMAGUPJCMKQV-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.30
Rot. Bonds4

About 1-[(4-tert-butylphenyl)methyl]-4-(4-methoxyphenyl)triazole

1-[(4-tert-butylphenyl)methyl]-4-(4-methoxyphenyl)triazole (PubChem CID 162644385) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-4-(4-methoxyphenyl)triazole.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-4-(4-methoxyphenyl)triazole
PubChem CID162644385
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name1-[(4-tert-butylphenyl)methyl]-4-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)cc1
InChIInChI=1S/C20H23N3O/c1-20(2,3)17-9-5-15(6-10-17)13-23-14-19(21-22-23)16-7-11-18(24-4)12-8-16/h5-12,14H,13H2,1-4H3
InChIKeyXGJMAGUPJCMKQV-UHFFFAOYSA-N
XLogP4.30
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[[4-(6-Methoxy-3-pyridinyl)phenyl]methyl]triazol-4-yl]aniline
CID 155515100
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CID 155520839
2-Methoxy-5-[4-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]phenyl]pyridine
CID 155544904
3-[1-(4-Carbamimidoylphenyl)triazol-4-yl]-4-methoxybenzenecarboximidamide
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CID 50908752
(3R)-3-[4-(4-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70674993
3-(4-Methoxyphenyl)-1-phenyl-4-pyrazolamine
CID 2110942
4-(4-Methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole
CID 11638573
4-(4-Methoxyphenyl)-1-[(4-nitrophenyl)methyl]triazole
CID 24789345
1-[(3-Methoxyphenyl)methyl]-4-(4-pentylphenyl)triazole
CID 24789346
4-(4-Methoxyphenyl)-1-(3-phenylmethoxypropyl)triazole
CID 24793538
4-(4-Methoxyphenyl)-1-(naphthalen-2-ylmethyl)triazole
CID 24793540

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-(4-methoxyphenyl)triazole?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-(4-methoxyphenyl)triazole (CID 162644385) is 1-[(4-tert-butylphenyl)methyl]-4-(4-methoxyphenyl)triazole.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-4-(4-methoxyphenyl)triazole?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-4-(4-methoxyphenyl)triazole is COc1ccc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-4-(4-methoxyphenyl)triazole?
The InChIKey is XGJMAGUPJCMKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-20(2,3)17-9-5-15(6-10-17)13-23-14-19(21-22-23)16-7-11-18(24-4)12-8-16/h5-12,14H,13H2,1-4H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-4-(4-methoxyphenyl)triazole?
1-[(4-tert-butylphenyl)methyl]-4-(4-methoxyphenyl)triazole has a molecular weight of 321.42 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-4-(4-methoxyphenyl)triazole is sourced from PubChem (CID 162644385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).