4-amino-5-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile

C13H8N6O2 — CID 68717514

IUPAC4-amino-5-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
SMILESN#Cc1cn2ncnc(N)c2c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H8N6O2/c14-5-9-6-18-12(13(15)16-7-17-18)11(9)8-1-3-10(4-2-8)19(20)21/h1-4,6-7H,(H2,15,16,17)
InChIKeyWWVVEFSNFWSBAO-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.76
Rot. Bonds2

About 4-amino-5-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile

4-amino-5-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (PubChem CID 68717514) has the molecular formula C13H8N6O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is 4-amino-5-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.

Molecular Properties

Compound Name4-amino-5-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
PubChem CID68717514
Molecular FormulaC13H8N6O2
Molecular Weight280.25 g/mol
Exact Mass280.07
IUPAC Name4-amino-5-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
SMILESN#Cc1cn2ncnc(N)c2c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H8N6O2/c14-5-9-6-18-12(13(15)16-7-17-18)11(9)8-1-3-10(4-2-8)19(20)21/h1-4,6-7H,(H2,15,16,17)
InChIKeyWWVVEFSNFWSBAO-UHFFFAOYSA-N
XLogP1.76
TPSA123.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-5,6-dimethyl-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 4633797
2-amino-5-methyl-6-(4-methylphenyl)-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 5172953
8-(4-methoxyphenyl)-6-methyl-7-(4-nitrophenyl)pyrrolo[1,2-a]pyrazin-1-amine
CID 171535640
7-[(4-nitrophenyl)methyl]purin-6-amine
CID 12814942
2-amino-4-[4-[(4-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394873
5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 59794248
7-isocyano-8-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-1-amine
CID 59251003
6-amino-3-methyl-4-(4-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 54752600
5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile
CID 2748762
methyl 4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzoate
CID 155310863
4-(4-nitrophenyl)pyrazolo[1,5-a]pyrazine
CID 139599922
methyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)pyridine-3-carboxylate
CID 42598064

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The IUPAC name of 4-amino-5-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (CID 68717514) is 4-amino-5-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.
What is the SMILES notation for 4-amino-5-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The canonical SMILES for 4-amino-5-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is N#Cc1cn2ncnc(N)c2c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-amino-5-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The InChIKey is WWVVEFSNFWSBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N6O2/c14-5-9-6-18-12(13(15)16-7-17-18)11(9)8-1-3-10(4-2-8)19(20)21/h1-4,6-7H,(H2,15,16,17).
What are the key properties of 4-amino-5-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
4-amino-5-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile has a molecular weight of 280.25 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is sourced from PubChem (CID 68717514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).