2-[[4-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile

C23H18N5O2P — CID 172728868

IUPAC2-[[4-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cc(CNP2(=O)Oc3ccccc3-c3ccccc32)nn1
InChIInChI=1S/C23H18N5O2P/c24-13-17-7-1-2-8-18(17)15-28-16-19(26-27-28)14-25-31(29)23-12-6-4-10-21(23)20-9-3-5-11-22(20)30-31/h1-12,16H,14-15H2,(H,25,29)
InChIKeyHNEIYCJHAOCXEK-UHFFFAOYSA-N
MW427.40 g/mol
LogP3.87
Rot. Bonds5

About 2-[[4-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile

2-[[4-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile (PubChem CID 172728868) has the molecular formula C23H18N5O2P and a molecular weight of 427.40 g/mol. Its IUPAC name is 2-[[4-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile
PubChem CID172728868
Molecular FormulaC23H18N5O2P
Molecular Weight427.40 g/mol
Exact Mass427.12
IUPAC Name2-[[4-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cc(CNP2(=O)Oc3ccccc3-c3ccccc32)nn1
InChIInChI=1S/C23H18N5O2P/c24-13-17-7-1-2-8-18(17)15-28-16-19(26-27-28)14-25-31(29)23-12-6-4-10-21(23)20-9-3-5-11-22(20)30-31/h1-12,16H,14-15H2,(H,25,29)
InChIKeyHNEIYCJHAOCXEK-UHFFFAOYSA-N
XLogP3.87
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile (CID 172728868) is 2-[[4-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1cc(CNP2(=O)Oc3ccccc3-c3ccccc32)nn1.
What is the InChIKey of 2-[[4-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile?
The InChIKey is HNEIYCJHAOCXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N5O2P/c24-13-17-7-1-2-8-18(17)15-28-16-19(26-27-28)14-25-31(29)23-12-6-4-10-21(23)20-9-3-5-11-22(20)30-31/h1-12,16H,14-15H2,(H,25,29).
What are the key properties of 2-[[4-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile?
2-[[4-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile has a molecular weight of 427.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 172728868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).