5-fluoro-2-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile

C6H2FN7O — CID 69381435

IUPAC5-fluoro-2-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1nc(F)nn1C(=O)n1cncn1
InChIInChI=1S/C6H2FN7O/c7-5-11-4(1-8)14(12-5)6(15)13-3-9-2-10-13/h2-3H
InChIKeyFIXYSZFKTYPYFY-UHFFFAOYSA-N
MW207.13 g/mol
LogP-0.60
Rot. Bonds

About 5-fluoro-2-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile

5-fluoro-2-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 69381435) has the molecular formula C6H2FN7O and a molecular weight of 207.13 g/mol. Its IUPAC name is 5-fluoro-2-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name5-fluoro-2-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile
PubChem CID69381435
Molecular FormulaC6H2FN7O
Molecular Weight207.13 g/mol
Exact Mass207.03
IUPAC Name5-fluoro-2-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1nc(F)nn1C(=O)n1cncn1
InChIInChI=1S/C6H2FN7O/c7-5-11-4(1-8)14(12-5)6(15)13-3-9-2-10-13/h2-3H
InChIKeyFIXYSZFKTYPYFY-UHFFFAOYSA-N
XLogP-0.60
TPSA102.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.13
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 5-fluoro-2-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile (CID 69381435) is 5-fluoro-2-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 5-fluoro-2-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 5-fluoro-2-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile is N#Cc1nc(F)nn1C(=O)n1cncn1.
What is the InChIKey of 5-fluoro-2-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is FIXYSZFKTYPYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2FN7O/c7-5-11-4(1-8)14(12-5)6(15)13-3-9-2-10-13/h2-3H.
What are the key properties of 5-fluoro-2-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile?
5-fluoro-2-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 207.13 g/mol, XLogP of -0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 69381435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).