(5E)-5-benzylidene-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile

C20H11N5 — CID 59055237

IUPAC(5E)-5-benzylidene-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c2nc(-c3ccccc3)nn2/c1=C/c1ccccc1
InChIInChI=1S/C20H11N5/c1-22-18-16(13-21)20-23-19(15-10-6-3-7-11-15)24-25(20)17(18)12-14-8-4-2-5-9-14/h2-12H/b17-12+
InChIKeyYEIGLANFYIONNX-SFQUDFHCSA-N
MW321.34 g/mol
LogP3.37
Rot. Bonds2

About (5E)-5-benzylidene-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile

(5E)-5-benzylidene-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile (PubChem CID 59055237) has the molecular formula C20H11N5 and a molecular weight of 321.34 g/mol. Its IUPAC name is (5E)-5-benzylidene-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile.

Molecular Properties

Compound Name(5E)-5-benzylidene-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
PubChem CID59055237
Molecular FormulaC20H11N5
Molecular Weight321.34 g/mol
Exact Mass321.10
IUPAC Name(5E)-5-benzylidene-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c2nc(-c3ccccc3)nn2/c1=C/c1ccccc1
InChIInChI=1S/C20H11N5/c1-22-18-16(13-21)20-23-19(15-10-6-3-7-11-15)24-25(20)17(18)12-14-8-4-2-5-9-14/h2-12H/b17-12+
InChIKeyYEIGLANFYIONNX-SFQUDFHCSA-N
XLogP3.37
TPSA58.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
The IUPAC name of (5E)-5-benzylidene-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile (CID 59055237) is (5E)-5-benzylidene-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile.
What is the SMILES notation for (5E)-5-benzylidene-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
The canonical SMILES for (5E)-5-benzylidene-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile is [C-]#[N+]c1c(C#N)c2nc(-c3ccccc3)nn2/c1=C/c1ccccc1.
What is the InChIKey of (5E)-5-benzylidene-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
The InChIKey is YEIGLANFYIONNX-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H11N5/c1-22-18-16(13-21)20-23-19(15-10-6-3-7-11-15)24-25(20)17(18)12-14-8-4-2-5-9-14/h2-12H/b17-12+.
What are the key properties of (5E)-5-benzylidene-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
(5E)-5-benzylidene-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile has a molecular weight of 321.34 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile is sourced from PubChem (CID 59055237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).