3-nitro-1-trityl-1,2,4-triazole

C21H16N4O2 — CID 66769241

IUPAC3-nitro-1-trityl-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C21H16N4O2/c26-25(27)20-22-16-24(23-20)21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H
InChIKeyGYCQEPVOBNGPAQ-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.03
Rot. Bonds5

About 3-nitro-1-trityl-1,2,4-triazole

3-nitro-1-trityl-1,2,4-triazole (PubChem CID 66769241) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 3-nitro-1-trityl-1,2,4-triazole.

Molecular Properties

Compound Name3-nitro-1-trityl-1,2,4-triazole
PubChem CID66769241
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Name3-nitro-1-trityl-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C21H16N4O2/c26-25(27)20-22-16-24(23-20)21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H
InChIKeyGYCQEPVOBNGPAQ-UHFFFAOYSA-N
XLogP4.03
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-trityl-1,2,4-triazole?
The IUPAC name of 3-nitro-1-trityl-1,2,4-triazole (CID 66769241) is 3-nitro-1-trityl-1,2,4-triazole.
What is the SMILES notation for 3-nitro-1-trityl-1,2,4-triazole?
The canonical SMILES for 3-nitro-1-trityl-1,2,4-triazole is O=[N+]([O-])c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 3-nitro-1-trityl-1,2,4-triazole?
The InChIKey is GYCQEPVOBNGPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c26-25(27)20-22-16-24(23-20)21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H.
What are the key properties of 3-nitro-1-trityl-1,2,4-triazole?
3-nitro-1-trityl-1,2,4-triazole has a molecular weight of 356.39 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-trityl-1,2,4-triazole is sourced from PubChem (CID 66769241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).