2-[4-(diphenylphosphorylmethyl)triazol-1-yl]-3-nitropyridine

C20H16N5O3P — CID 139228993

IUPAC2-[4-(diphenylphosphorylmethyl)triazol-1-yl]-3-nitropyridine
SMILESO=[N+]([O-])c1cccnc1-n1cc(CP(=O)(c2ccccc2)c2ccccc2)nn1
InChIInChI=1S/C20H16N5O3P/c26-25(27)19-12-7-13-21-20(19)24-14-16(22-23-24)15-29(28,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-14H,15H2
InChIKeyYICKOMPAZBFPNG-UHFFFAOYSA-N
MW405.35 g/mol
LogP3.08
Rot. Bonds6

About 2-[4-(diphenylphosphorylmethyl)triazol-1-yl]-3-nitropyridine

2-[4-(diphenylphosphorylmethyl)triazol-1-yl]-3-nitropyridine (PubChem CID 139228993) has the molecular formula C20H16N5O3P and a molecular weight of 405.35 g/mol. Its IUPAC name is 2-[4-(diphenylphosphorylmethyl)triazol-1-yl]-3-nitropyridine.

Molecular Properties

Compound Name2-[4-(diphenylphosphorylmethyl)triazol-1-yl]-3-nitropyridine
PubChem CID139228993
Molecular FormulaC20H16N5O3P
Molecular Weight405.35 g/mol
Exact Mass405.10
IUPAC Name2-[4-(diphenylphosphorylmethyl)triazol-1-yl]-3-nitropyridine
SMILESO=[N+]([O-])c1cccnc1-n1cc(CP(=O)(c2ccccc2)c2ccccc2)nn1
InChIInChI=1S/C20H16N5O3P/c26-25(27)19-12-7-13-21-20(19)24-14-16(22-23-24)15-29(28,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-14H,15H2
InChIKeyYICKOMPAZBFPNG-UHFFFAOYSA-N
XLogP3.08
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-2-(4-nitropyrazol-1-yl)pyridine
CID 12661217
3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 22003999
3-(3-nitro-2-pyridinyl)triazolo[4,5-c]pyridazine
CID 10610227
6-nitro-7-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinoline
CID 166450252
2-(2-methylaziridin-1-yl)-3-nitropyridine
CID 10921096
1-[1-(3-nitro-2-pyridinyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310369
3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid
CID 43522294
(3-nitro-2-pyridinyl)methylphosphonic acid
CID 69136226
1-(3-nitro-2-pyridinyl)piperidine-4-carbonitrile
CID 2806149
3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460470
1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 83084840
1-(2-methylpropyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 165448313

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diphenylphosphorylmethyl)triazol-1-yl]-3-nitropyridine?
The IUPAC name of 2-[4-(diphenylphosphorylmethyl)triazol-1-yl]-3-nitropyridine (CID 139228993) is 2-[4-(diphenylphosphorylmethyl)triazol-1-yl]-3-nitropyridine.
What is the SMILES notation for 2-[4-(diphenylphosphorylmethyl)triazol-1-yl]-3-nitropyridine?
The canonical SMILES for 2-[4-(diphenylphosphorylmethyl)triazol-1-yl]-3-nitropyridine is O=[N+]([O-])c1cccnc1-n1cc(CP(=O)(c2ccccc2)c2ccccc2)nn1.
What is the InChIKey of 2-[4-(diphenylphosphorylmethyl)triazol-1-yl]-3-nitropyridine?
The InChIKey is YICKOMPAZBFPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N5O3P/c26-25(27)19-12-7-13-21-20(19)24-14-16(22-23-24)15-29(28,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-14H,15H2.
What are the key properties of 2-[4-(diphenylphosphorylmethyl)triazol-1-yl]-3-nitropyridine?
2-[4-(diphenylphosphorylmethyl)triazol-1-yl]-3-nitropyridine has a molecular weight of 405.35 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diphenylphosphorylmethyl)triazol-1-yl]-3-nitropyridine is sourced from PubChem (CID 139228993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).