4-(4-methoxy-2-nitrophenyl)-1-(4-methylphenyl)triazole

C16H14N4O3 — CID 132536797

IUPAC4-(4-methoxy-2-nitrophenyl)-1-(4-methylphenyl)triazole
SMILESCOc1ccc(-c2cn(-c3ccc(C)cc3)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O3/c1-11-3-5-12(6-4-11)19-10-15(17-18-19)14-8-7-13(23-2)9-16(14)20(21)22/h3-10H,1-2H3
InChIKeyPJNYFTKNPLNLPH-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.16
Rot. Bonds4

About 4-(4-methoxy-2-nitrophenyl)-1-(4-methylphenyl)triazole

4-(4-methoxy-2-nitrophenyl)-1-(4-methylphenyl)triazole (PubChem CID 132536797) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-(4-methoxy-2-nitrophenyl)-1-(4-methylphenyl)triazole.

Molecular Properties

Compound Name4-(4-methoxy-2-nitrophenyl)-1-(4-methylphenyl)triazole
PubChem CID132536797
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name4-(4-methoxy-2-nitrophenyl)-1-(4-methylphenyl)triazole
SMILESCOc1ccc(-c2cn(-c3ccc(C)cc3)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O3/c1-11-3-5-12(6-4-11)19-10-15(17-18-19)14-8-7-13(23-2)9-16(14)20(21)22/h3-10H,1-2H3
InChIKeyPJNYFTKNPLNLPH-UHFFFAOYSA-N
XLogP3.16
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.16
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-(trifluoromethoxy)phenyl]triazole
CID 11638573
4-(4-Methoxyphenyl)-1-[(4-nitrophenyl)methyl]triazole
CID 24789345
4-(4-Methoxyphenyl)-1-(3-phenylmethoxypropyl)triazole
CID 24793538
1H-1,2,3-Triazole, 1,4-bis(4-methoxyphenyl)-
CID 11694809
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-phenoxyphenyl)triazole
CID 11493912
4-[1-(4-Methoxyphenyl)triazol-4-yl]aniline
CID 11514516
4-[4-(4-Methoxyphenyl)triazol-1-yl]aniline;hydrochloride
CID 11702201
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-methoxy-2-nitrophenyl)triazole
CID 162644321

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2-nitrophenyl)-1-(4-methylphenyl)triazole?
The IUPAC name of 4-(4-methoxy-2-nitrophenyl)-1-(4-methylphenyl)triazole (CID 132536797) is 4-(4-methoxy-2-nitrophenyl)-1-(4-methylphenyl)triazole.
What is the SMILES notation for 4-(4-methoxy-2-nitrophenyl)-1-(4-methylphenyl)triazole?
The canonical SMILES for 4-(4-methoxy-2-nitrophenyl)-1-(4-methylphenyl)triazole is COc1ccc(-c2cn(-c3ccc(C)cc3)nn2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-methoxy-2-nitrophenyl)-1-(4-methylphenyl)triazole?
The InChIKey is PJNYFTKNPLNLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-11-3-5-12(6-4-11)19-10-15(17-18-19)14-8-7-13(23-2)9-16(14)20(21)22/h3-10H,1-2H3.
What are the key properties of 4-(4-methoxy-2-nitrophenyl)-1-(4-methylphenyl)triazole?
4-(4-methoxy-2-nitrophenyl)-1-(4-methylphenyl)triazole has a molecular weight of 310.31 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2-nitrophenyl)-1-(4-methylphenyl)triazole is sourced from PubChem (CID 132536797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).