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

C13H7N5 — CID 20578659

IUPAC6-isocyano-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile
SMILES[C-]#[N+]c1cn2c(-c3ccccc3)n[nH]c2c1C#N
InChIInChI=1S/C13H7N5/c1-15-11-8-18-12(9-5-3-2-4-6-9)16-17-13(18)10(11)7-14/h2-6,8,17H
InChIKeyXZQZXZFLWJOHFZ-UHFFFAOYSA-N
MW233.23 g/mol
LogP2.75
Rot. Bonds1

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

6-isocyano-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile (PubChem CID 20578659) has the molecular formula C13H7N5 and a molecular weight of 233.23 g/mol. Its IUPAC name is 6-isocyano-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile.

Molecular Properties

Compound Name6-isocyano-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile
PubChem CID20578659
Molecular FormulaC13H7N5
Molecular Weight233.23 g/mol
Exact Mass233.07
IUPAC Name6-isocyano-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile
SMILES[C-]#[N+]c1cn2c(-c3ccccc3)n[nH]c2c1C#N
InChIInChI=1S/C13H7N5/c1-15-11-8-18-12(9-5-3-2-4-6-9)16-17-13(18)10(11)7-14/h2-6,8,17H
InChIKeyXZQZXZFLWJOHFZ-UHFFFAOYSA-N
XLogP2.75
TPSA61.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Triazole
CID 2764127
6-Phenyl-5H-imidazo(1,2-b)pyrazole
CID 3076263
6-(4-Fluorophenyl)-5H-imidazo(1,2-b)pyrazole
CID 3076264
6-(4-(Trifluoromethyl)phenyl)-5H-imidazo(1,2-b)pyrazole
CID 3076265
6-(3-(Trifluoromethyl)phenyl)-5H-imidazo(1,2-b)pyrazole
CID 3076266
6-Phenyl-7-(propan-2-yl)-5H-imidazo(1,2-b)pyrazole
CID 3076267
7-Butyl-6-phenyl-5H-imidazo(1,2-b)pyrazole
CID 3076268
6-Phenyl-7-(prop-2-en-1-yl)-5H-imidazo(1,2-b)pyrazole
CID 3076269
6-Benzyl-5H-imidazo(1,2-b)pyrazole
CID 3076270
2-[[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]benzonitrile
CID 155568229
5-[(6-tert-butyl-3-heptan-3-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile
CID 135983838
3-[3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-4-yl]pyridine
CID 56709561

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile?
The IUPAC name of 6-isocyano-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile (CID 20578659) is 6-isocyano-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile.
What is the SMILES notation for 6-isocyano-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile?
The canonical SMILES for 6-isocyano-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile is [C-]#[N+]c1cn2c(-c3ccccc3)n[nH]c2c1C#N.
What is the InChIKey of 6-isocyano-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile?
The InChIKey is XZQZXZFLWJOHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N5/c1-15-11-8-18-12(9-5-3-2-4-6-9)16-17-13(18)10(11)7-14/h2-6,8,17H.
What are the key properties of 6-isocyano-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile?
6-isocyano-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile has a molecular weight of 233.23 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile is sourced from PubChem (CID 20578659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).