4-(4-nitrophenyl)-5-phenyl-2H-triazole

C14H10N4O2 — CID 149252697

IUPAC4-(4-nitrophenyl)-5-phenyl-2H-triazole
SMILESO=[N+]([O-])c1ccc(-c2n[nH]nc2-c2ccccc2)cc1
InChIInChI=1S/C14H10N4O2/c19-18(20)12-8-6-11(7-9-12)14-13(15-17-16-14)10-4-2-1-3-5-10/h1-9H,(H,15,16,17)
InChIKeyRAHQCBFSMXZWPT-UHFFFAOYSA-N
MW266.26 g/mol
LogP3.05
Rot. Bonds3

About 4-(4-nitrophenyl)-5-phenyl-2H-triazole

4-(4-nitrophenyl)-5-phenyl-2H-triazole (PubChem CID 149252697) has the molecular formula C14H10N4O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-5-phenyl-2H-triazole.

Molecular Properties

Compound Name4-(4-nitrophenyl)-5-phenyl-2H-triazole
PubChem CID149252697
Molecular FormulaC14H10N4O2
Molecular Weight266.26 g/mol
Exact Mass266.08
IUPAC Name4-(4-nitrophenyl)-5-phenyl-2H-triazole
SMILESO=[N+]([O-])c1ccc(-c2n[nH]nc2-c2ccccc2)cc1
InChIInChI=1S/C14H10N4O2/c19-18(20)12-8-6-11(7-9-12)14-13(15-17-16-14)10-4-2-1-3-5-10/h1-9H,(H,15,16,17)
InChIKeyRAHQCBFSMXZWPT-UHFFFAOYSA-N
XLogP3.05
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-nitrophenyl)-5-phenyl-2H-triazole?
The IUPAC name of 4-(4-nitrophenyl)-5-phenyl-2H-triazole (CID 149252697) is 4-(4-nitrophenyl)-5-phenyl-2H-triazole.
What is the SMILES notation for 4-(4-nitrophenyl)-5-phenyl-2H-triazole?
The canonical SMILES for 4-(4-nitrophenyl)-5-phenyl-2H-triazole is O=[N+]([O-])c1ccc(-c2n[nH]nc2-c2ccccc2)cc1.
What is the InChIKey of 4-(4-nitrophenyl)-5-phenyl-2H-triazole?
The InChIKey is RAHQCBFSMXZWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2/c19-18(20)12-8-6-11(7-9-12)14-13(15-17-16-14)10-4-2-1-3-5-10/h1-9H,(H,15,16,17).
What are the key properties of 4-(4-nitrophenyl)-5-phenyl-2H-triazole?
4-(4-nitrophenyl)-5-phenyl-2H-triazole has a molecular weight of 266.26 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-5-phenyl-2H-triazole is sourced from PubChem (CID 149252697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).