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

C7H2F3N7O — CID 69381240

IUPAC2-(1,2,4-triazole-1-carbonyl)-5-(trifluoromethyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1nc(C(F)(F)F)nn1C(=O)n1cncn1
InChIInChI=1S/C7H2F3N7O/c8-7(9,10)5-14-4(1-11)17(15-5)6(18)16-3-12-2-13-16/h2-3H
InChIKeyOOHHMJTYMJTHHR-UHFFFAOYSA-N
MW257.14 g/mol
LogP0.28
Rot. Bonds

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

2-(1,2,4-triazole-1-carbonyl)-5-(trifluoromethyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 69381240) has the molecular formula C7H2F3N7O and a molecular weight of 257.14 g/mol. Its IUPAC name is 2-(1,2,4-triazole-1-carbonyl)-5-(trifluoromethyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name2-(1,2,4-triazole-1-carbonyl)-5-(trifluoromethyl)-1,2,4-triazole-3-carbonitrile
PubChem CID69381240
Molecular FormulaC7H2F3N7O
Molecular Weight257.14 g/mol
Exact Mass257.03
IUPAC Name2-(1,2,4-triazole-1-carbonyl)-5-(trifluoromethyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1nc(C(F)(F)F)nn1C(=O)n1cncn1
InChIInChI=1S/C7H2F3N7O/c8-7(9,10)5-14-4(1-11)17(15-5)6(18)16-3-12-2-13-16/h2-3H
InChIKeyOOHHMJTYMJTHHR-UHFFFAOYSA-N
XLogP0.28
TPSA102.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.14
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazole-1-carbonyl)-5-(trifluoromethyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 2-(1,2,4-triazole-1-carbonyl)-5-(trifluoromethyl)-1,2,4-triazole-3-carbonitrile (CID 69381240) is 2-(1,2,4-triazole-1-carbonyl)-5-(trifluoromethyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 2-(1,2,4-triazole-1-carbonyl)-5-(trifluoromethyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 2-(1,2,4-triazole-1-carbonyl)-5-(trifluoromethyl)-1,2,4-triazole-3-carbonitrile is N#Cc1nc(C(F)(F)F)nn1C(=O)n1cncn1.
What is the InChIKey of 2-(1,2,4-triazole-1-carbonyl)-5-(trifluoromethyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is OOHHMJTYMJTHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F3N7O/c8-7(9,10)5-14-4(1-11)17(15-5)6(18)16-3-12-2-13-16/h2-3H.
What are the key properties of 2-(1,2,4-triazole-1-carbonyl)-5-(trifluoromethyl)-1,2,4-triazole-3-carbonitrile?
2-(1,2,4-triazole-1-carbonyl)-5-(trifluoromethyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 257.14 g/mol, XLogP of 0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazole-1-carbonyl)-5-(trifluoromethyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 69381240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).