6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile

C14H9N5 — CID 23399500

IUPAC6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c2nc(-c3ccccc3)[nH]n2c1C
InChIInChI=1S/C14H9N5/c1-9-12(16-2)11(8-15)14-17-13(18-19(9)14)10-6-4-3-5-7-10/h3-7H,1H3,(H,17,18)
InChIKeyFARMLEPYUSKRAN-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.06
Rot. Bonds1

About 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile

6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile (PubChem CID 23399500) has the molecular formula C14H9N5 and a molecular weight of 247.26 g/mol. Its IUPAC name is 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile.

Molecular Properties

Compound Name6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
PubChem CID23399500
Molecular FormulaC14H9N5
Molecular Weight247.26 g/mol
Exact Mass247.09
IUPAC Name6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c2nc(-c3ccccc3)[nH]n2c1C
InChIInChI=1S/C14H9N5/c1-9-12(16-2)11(8-15)14-17-13(18-19(9)14)10-6-4-3-5-7-10/h3-7H,1H3,(H,17,18)
InChIKeyFARMLEPYUSKRAN-UHFFFAOYSA-N
XLogP3.06
TPSA61.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.06
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

2-(4-methylphenyl)-5-oxo-3H-[1,2,4]triazolo[1,5-b]isoquinoline-10-carbonitrile
CID 102362105
3-methyl-6-phenyl-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole
CID 607944
[7-(aminomethyl)-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazol-6-yl]-methanidylazanium
CID 90818970
(5E)-5-benzylidene-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
CID 59055237
2-methyl-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 58662275
4-bromo-5-isocyano-2,6-diphenylpyridine-3-carbonitrile
CID 154586869
2-amino-4-fluoro-5-isocyano-3,6-diphenylbenzonitrile
CID 172519636
2-fluoro-3-isocyano-4,5,6-triphenylbenzonitrile
CID 140701425
5-amino-2-methyl-6-phenylpyridine-3,4-dicarbonitrile
CID 71323044
6-methyl-2-(4-phenylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143172163
4-indol-1-yl-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile
CID 155636339
4-amino-2,6-dimethyl-5-phenylpyridine-3-carbonitrile
CID 69458683

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
The IUPAC name of 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile (CID 23399500) is 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile.
What is the SMILES notation for 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
The canonical SMILES for 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile is [C-]#[N+]c1c(C#N)c2nc(-c3ccccc3)[nH]n2c1C.
What is the InChIKey of 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
The InChIKey is FARMLEPYUSKRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5/c1-9-12(16-2)11(8-15)14-17-13(18-19(9)14)10-6-4-3-5-7-10/h3-7H,1H3,(H,17,18).
What are the key properties of 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile?
6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile has a molecular weight of 247.26 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile is sourced from PubChem (CID 23399500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).