1-[(4-tert-butylphenyl)methyl]-4-(4-methoxy-2-nitrophenyl)triazole

C20H22N4O3 — CID 162644321

IUPAC1-[(4-tert-butylphenyl)methyl]-4-(4-methoxy-2-nitrophenyl)triazole
SMILESCOc1ccc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O3/c1-20(2,3)15-7-5-14(6-8-15)12-23-13-18(21-22-23)17-10-9-16(27-4)11-19(17)24(25)26/h5-11,13H,12H2,1-4H3
InChIKeyFOWDUJNRROUCDB-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.21
Rot. Bonds5

About 1-[(4-tert-butylphenyl)methyl]-4-(4-methoxy-2-nitrophenyl)triazole

1-[(4-tert-butylphenyl)methyl]-4-(4-methoxy-2-nitrophenyl)triazole (PubChem CID 162644321) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-4-(4-methoxy-2-nitrophenyl)triazole.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-4-(4-methoxy-2-nitrophenyl)triazole
PubChem CID162644321
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name1-[(4-tert-butylphenyl)methyl]-4-(4-methoxy-2-nitrophenyl)triazole
SMILESCOc1ccc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O3/c1-20(2,3)15-7-5-14(6-8-15)12-23-13-18(21-22-23)17-10-9-16(27-4)11-19(17)24(25)26/h5-11,13H,12H2,1-4H3
InChIKeyFOWDUJNRROUCDB-UHFFFAOYSA-N
XLogP4.21
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.21
H-Bond Donors ≤ 50
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

4-(4-Methoxyphenyl)-1-[(4-nitrophenyl)methyl]triazole
CID 24789345
4-(4-Methoxyphenyl)-1-(3-phenylmethoxypropyl)triazole
CID 24793538
5-(4-Methoxyphenyl)-1-(4-nitrophenyl)triazole
CID 2366343
1-Benzyl-4-(4-methoxyphenyl)-1h-1,2,3-triazole
CID 25185932
4-(4-Methoxyphenyl)-1-[(4-methylphenyl)methyl]triazole
CID 24789344
1-(3-Methoxyphenyl)-4-(3-nitrophenyl)triazole
CID 122190583
1-[(4-Tert-butylphenyl)methyl]-4-(4-methoxyphenyl)triazole
CID 162644385
3-Amino-4-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]phenol
CID 162649129
4-[1-[(4-Tert-butylphenyl)methyl]triazol-4-yl]-3-nitrophenol
CID 162650104
1-(4-Methoxybenzyl)-4-(4-methoxyphenyl)-1H-1,2,3-triazole
CID 57402494
4-[(4aS,9aR)-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulen-7-yl]-1-(3-methoxyphenyl)triazole
CID 118730791
1-(3-Ethoxyphenyl)-4-(3-nitrophenyl)triazole
CID 122190584

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-(4-methoxy-2-nitrophenyl)triazole?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-(4-methoxy-2-nitrophenyl)triazole (CID 162644321) is 1-[(4-tert-butylphenyl)methyl]-4-(4-methoxy-2-nitrophenyl)triazole.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-4-(4-methoxy-2-nitrophenyl)triazole?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-4-(4-methoxy-2-nitrophenyl)triazole is COc1ccc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-4-(4-methoxy-2-nitrophenyl)triazole?
The InChIKey is FOWDUJNRROUCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-20(2,3)15-7-5-14(6-8-15)12-23-13-18(21-22-23)17-10-9-16(27-4)11-19(17)24(25)26/h5-11,13H,12H2,1-4H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-4-(4-methoxy-2-nitrophenyl)triazole?
1-[(4-tert-butylphenyl)methyl]-4-(4-methoxy-2-nitrophenyl)triazole has a molecular weight of 366.42 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-4-(4-methoxy-2-nitrophenyl)triazole is sourced from PubChem (CID 162644321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).