5-ethenyl-2-(3-nitro-1,2,4-triazol-1-yl)benzonitrile

C11H7N5O2 — CID 86675216

IUPAC5-ethenyl-2-(3-nitro-1,2,4-triazol-1-yl)benzonitrile
SMILESC=Cc1ccc(-n2cnc([N+](=O)[O-])n2)c(C#N)c1
InChIInChI=1S/C11H7N5O2/c1-2-8-3-4-10(9(5-8)6-12)15-7-13-11(14-15)16(17)18/h2-5,7H,1H2
InChIKeyUZKJXGFFUYCJKP-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.69
Rot. Bonds3

About 5-ethenyl-2-(3-nitro-1,2,4-triazol-1-yl)benzonitrile

5-ethenyl-2-(3-nitro-1,2,4-triazol-1-yl)benzonitrile (PubChem CID 86675216) has the molecular formula C11H7N5O2 and a molecular weight of 241.21 g/mol. Its IUPAC name is 5-ethenyl-2-(3-nitro-1,2,4-triazol-1-yl)benzonitrile.

Molecular Properties

Compound Name5-ethenyl-2-(3-nitro-1,2,4-triazol-1-yl)benzonitrile
PubChem CID86675216
Molecular FormulaC11H7N5O2
Molecular Weight241.21 g/mol
Exact Mass241.06
IUPAC Name5-ethenyl-2-(3-nitro-1,2,4-triazol-1-yl)benzonitrile
SMILESC=Cc1ccc(-n2cnc([N+](=O)[O-])n2)c(C#N)c1
InChIInChI=1S/C11H7N5O2/c1-2-8-3-4-10(9(5-8)6-12)15-7-13-11(14-15)16(17)18/h2-5,7H,1H2
InChIKeyUZKJXGFFUYCJKP-UHFFFAOYSA-N
XLogP1.69
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-(3-nitro-1,2,4-triazol-1-yl)benzonitrile?
The IUPAC name of 5-ethenyl-2-(3-nitro-1,2,4-triazol-1-yl)benzonitrile (CID 86675216) is 5-ethenyl-2-(3-nitro-1,2,4-triazol-1-yl)benzonitrile.
What is the SMILES notation for 5-ethenyl-2-(3-nitro-1,2,4-triazol-1-yl)benzonitrile?
The canonical SMILES for 5-ethenyl-2-(3-nitro-1,2,4-triazol-1-yl)benzonitrile is C=Cc1ccc(-n2cnc([N+](=O)[O-])n2)c(C#N)c1.
What is the InChIKey of 5-ethenyl-2-(3-nitro-1,2,4-triazol-1-yl)benzonitrile?
The InChIKey is UZKJXGFFUYCJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O2/c1-2-8-3-4-10(9(5-8)6-12)15-7-13-11(14-15)16(17)18/h2-5,7H,1H2.
What are the key properties of 5-ethenyl-2-(3-nitro-1,2,4-triazol-1-yl)benzonitrile?
5-ethenyl-2-(3-nitro-1,2,4-triazol-1-yl)benzonitrile has a molecular weight of 241.21 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-(3-nitro-1,2,4-triazol-1-yl)benzonitrile is sourced from PubChem (CID 86675216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).