5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile

C9H6N6O2 — CID 2748762

IUPAC5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc([N+](=O)[O-])cc2)c1N
InChIInChI=1S/C9H6N6O2/c10-5-8-9(11)14(13-12-8)6-1-3-7(4-2-6)15(16)17/h1-4H,11H2
InChIKeyQIMQTYNNWIEACN-UHFFFAOYSA-N
MW230.19 g/mol
LogP0.63
Rot. Bonds2

About 5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile

5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile (PubChem CID 2748762) has the molecular formula C9H6N6O2 and a molecular weight of 230.19 g/mol. Its IUPAC name is 5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile
PubChem CID2748762
Molecular FormulaC9H6N6O2
Molecular Weight230.19 g/mol
Exact Mass230.06
IUPAC Name5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc([N+](=O)[O-])cc2)c1N
InChIInChI=1S/C9H6N6O2/c10-5-8-9(11)14(13-12-8)6-1-3-7(4-2-6)15(16)17/h1-4H,11H2
InChIKeyQIMQTYNNWIEACN-UHFFFAOYSA-N
XLogP0.63
TPSA123.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 50.63
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

5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid
CID 66524061
4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline
CID 57134720
[5-amino-1-(4-nitrophenyl)triazol-4-yl]-pyrrolidin-1-ylmethanethione
CID 154824399
3-(4-nitrophenyl)-5-trimethylsilyltriazole-4-carbaldehyde
CID 4577171
1-(3-nitrophenyl)-5-pyridin-4-yltriazole-4-carbonitrile
CID 82200081
4-amino-2-(4-nitrophenyl)-5-phenylpyrazole-3-carbonitrile
CID 102139340
5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile
CID 82200076
5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(4-nitrophenyl)triazol-4-amine
CID 10872235
5-methyl-1-(4-nitrophenyl)pyrazol-3-amine
CID 50999869
1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile
CID 82197386
2-[1-(4-nitrophenyl)tetrazol-5-yl]acetamide
CID 3054060
4-(4-cyano-5-methyltriazol-1-yl)benzamide
CID 82195267

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile (CID 2748762) is 5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile is N#Cc1nnn(-c2ccc([N+](=O)[O-])cc2)c1N.
What is the InChIKey of 5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile?
The InChIKey is QIMQTYNNWIEACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N6O2/c10-5-8-9(11)14(13-12-8)6-1-3-7(4-2-6)15(16)17/h1-4H,11H2.
What are the key properties of 5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile?
5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile has a molecular weight of 230.19 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile is sourced from PubChem (CID 2748762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).