6-isocyano-3-pyridin-2-yl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile

C12H6N6 — CID 20578658

IUPAC6-isocyano-3-pyridin-2-yl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile
SMILES[C-]#[N+]c1cn2c(-c3ccccn3)n[nH]c2c1C#N
InChIInChI=1S/C12H6N6/c1-14-10-7-18-11(8(10)6-13)16-17-12(18)9-4-2-3-5-15-9/h2-5,7,16H
InChIKeyCWBBAXLVAOXDBD-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.15
Rot. Bonds1

About 6-isocyano-3-pyridin-2-yl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile

6-isocyano-3-pyridin-2-yl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile (PubChem CID 20578658) has the molecular formula C12H6N6 and a molecular weight of 234.22 g/mol. Its IUPAC name is 6-isocyano-3-pyridin-2-yl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile.

Molecular Properties

Compound Name6-isocyano-3-pyridin-2-yl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile
PubChem CID20578658
Molecular FormulaC12H6N6
Molecular Weight234.22 g/mol
Exact Mass234.07
IUPAC Name6-isocyano-3-pyridin-2-yl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile
SMILES[C-]#[N+]c1cn2c(-c3ccccn3)n[nH]c2c1C#N
InChIInChI=1S/C12H6N6/c1-14-10-7-18-11(8(10)6-13)16-17-12(18)9-4-2-3-5-15-9/h2-5,7,16H
InChIKeyCWBBAXLVAOXDBD-UHFFFAOYSA-N
XLogP2.15
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-isocyano-3-pyridin-2-yl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-(2-(pyridin-3-yl)vinyl)-1H-pyrazol-3-yl)-1H-imidazole-4-carbonitrile
CID 135922390
2,6-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine
CID 4168150
2,7-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine
CID 21345689
4-(1-Ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-5-methyl-1H-pyrazol-3-ylamine
CID 44397421
4,6-dimethyl-3-(1H-pyrrol-1-yl)-1H-pyrazolo[3,4-b]pyridine
CID 1472386
US9433622, Dmx-63
CID 78320040
US11312712, Example 204
CID 122654769
6-Phenyl-5H-imidazo(1,2-b)pyrazole
CID 3076263
6-(4-Fluorophenyl)-5H-imidazo(1,2-b)pyrazole
CID 3076264
2-methyl-3-(1H-pyrazol-3-yl)imidazo[1,2-a]pyridine
CID 2745385
1H-Pyrazol-3-amine, 4-(1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-
CID 45095687
6-Phenyl-7-(propan-2-yl)-5H-imidazo(1,2-b)pyrazole
CID 3076267

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-3-pyridin-2-yl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile?
The IUPAC name of 6-isocyano-3-pyridin-2-yl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile (CID 20578658) is 6-isocyano-3-pyridin-2-yl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile.
What is the SMILES notation for 6-isocyano-3-pyridin-2-yl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile?
The canonical SMILES for 6-isocyano-3-pyridin-2-yl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile is [C-]#[N+]c1cn2c(-c3ccccn3)n[nH]c2c1C#N.
What is the InChIKey of 6-isocyano-3-pyridin-2-yl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile?
The InChIKey is CWBBAXLVAOXDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N6/c1-14-10-7-18-11(8(10)6-13)16-17-12(18)9-4-2-3-5-15-9/h2-5,7,16H.
What are the key properties of 6-isocyano-3-pyridin-2-yl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile?
6-isocyano-3-pyridin-2-yl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile has a molecular weight of 234.22 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-3-pyridin-2-yl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile is sourced from PubChem (CID 20578658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).