4-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]triazole

C16H14N4O3 — CID 24789345

IUPAC4-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]triazole
SMILESCOc1ccc(-c2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)cc1
InChIInChI=1S/C16H14N4O3/c1-23-15-8-4-13(5-9-15)16-11-19(18-17-16)10-12-2-6-14(7-3-12)20(21)22/h2-9,11H,10H2,1H3
InChIKeyMSCKKJSAJRSQJC-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.91
Rot. Bonds5

About 4-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]triazole

4-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]triazole (PubChem CID 24789345) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]triazole.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]triazole
PubChem CID24789345
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name4-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]triazole
SMILESCOc1ccc(-c2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)cc1
InChIInChI=1S/C16H14N4O3/c1-23-15-8-4-13(5-9-15)16-11-19(18-17-16)10-12-2-6-14(7-3-12)20(21)22/h2-9,11H,10H2,1H3
InChIKeyMSCKKJSAJRSQJC-UHFFFAOYSA-N
XLogP2.91
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]triazole?
The IUPAC name of 4-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]triazole (CID 24789345) is 4-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]triazole.
What is the SMILES notation for 4-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]triazole?
The canonical SMILES for 4-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]triazole is COc1ccc(-c2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]triazole?
The InChIKey is MSCKKJSAJRSQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-23-15-8-4-13(5-9-15)16-11-19(18-17-16)10-12-2-6-14(7-3-12)20(21)22/h2-9,11H,10H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]triazole?
4-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]triazole has a molecular weight of 310.31 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]triazole is sourced from PubChem (CID 24789345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).