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

C13H7N5 — CID 70888393

IUPAC3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile
SMILESN#Cc1cn2c(-c3ccccc3)n[nH]c2c1C#N
InChIInChI=1S/C13H7N5/c14-6-10-8-18-12(9-4-2-1-3-5-9)16-17-13(18)11(10)7-15/h1-5,8,17H
InChIKeyUXDMXOQBVVGATG-UHFFFAOYSA-N
MW233.23 g/mol
LogP2.07
Rot. Bonds1

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

3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile (PubChem CID 70888393) has the molecular formula C13H7N5 and a molecular weight of 233.23 g/mol. Its IUPAC name is 3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile.

Molecular Properties

Compound Name3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile
PubChem CID70888393
Molecular FormulaC13H7N5
Molecular Weight233.23 g/mol
Exact Mass233.07
IUPAC Name3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile
SMILESN#Cc1cn2c(-c3ccccc3)n[nH]c2c1C#N
InChIInChI=1S/C13H7N5/c14-6-10-8-18-12(9-4-2-1-3-5-9)16-17-13(18)11(10)7-15/h1-5,8,17H
InChIKeyUXDMXOQBVVGATG-UHFFFAOYSA-N
XLogP2.07
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,2,4-Triazolo(5,1-a)isoindole
CID 70552035
6-phenyl-3H-pyrrolo[2,1-e]tetrazole
CID 134894920
4-(4-Phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole
CID 12330544
2-phenyl-3H-pyrazolo[1,5-b][1,2,4]triazole
CID 17800053
7-methyl-3,6-diphenyl-1H-pyrrolo[2,1-c][1,2,4]triazole
CID 20578654
6-isocyano-3-pyridin-2-yl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile
CID 20578658
6-isocyano-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile
CID 20578659
6-tert-butyl-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile
CID 21200990
3-methyl-6-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile
CID 21200993
2-(2-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile
CID 22974494
2-(4-methylphenyl)-6-(phenyliminomethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
CID 59929385
6-(anilinomethyl)-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carbonitrile
CID 59929444

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile?
The IUPAC name of 3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile (CID 70888393) is 3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile.
What is the SMILES notation for 3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile?
The canonical SMILES for 3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile is N#Cc1cn2c(-c3ccccc3)n[nH]c2c1C#N.
What is the InChIKey of 3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile?
The InChIKey is UXDMXOQBVVGATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N5/c14-6-10-8-18-12(9-4-2-1-3-5-9)16-17-13(18)11(10)7-15/h1-5,8,17H.
What are the key properties of 3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile?
3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile has a molecular weight of 233.23 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile is sourced from PubChem (CID 70888393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).