2,5-difluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile

C10H6F2N4O2 — CID 67721636

IUPAC2,5-difluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile
SMILESCn1c(=O)[nH]n(-c2cc(F)c(C#N)cc2F)c1=O
InChIInChI=1S/C10H6F2N4O2/c1-15-9(17)14-16(10(15)18)8-3-6(11)5(4-13)2-7(8)12/h2-3H,1H3,(H,14,17)
InChIKeyMOEWJZCGIUUPIA-UHFFFAOYSA-N
MW252.18 g/mol
LogP0.01
Rot. Bonds1

About 2,5-difluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile

2,5-difluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile (PubChem CID 67721636) has the molecular formula C10H6F2N4O2 and a molecular weight of 252.18 g/mol. Its IUPAC name is 2,5-difluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2,5-difluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile
PubChem CID67721636
Molecular FormulaC10H6F2N4O2
Molecular Weight252.18 g/mol
Exact Mass252.05
IUPAC Name2,5-difluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile
SMILESCn1c(=O)[nH]n(-c2cc(F)c(C#N)cc2F)c1=O
InChIInChI=1S/C10H6F2N4O2/c1-15-9(17)14-16(10(15)18)8-3-6(11)5(4-13)2-7(8)12/h2-3H,1H3,(H,14,17)
InChIKeyMOEWJZCGIUUPIA-UHFFFAOYSA-N
XLogP0.01
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile?
The IUPAC name of 2,5-difluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile (CID 67721636) is 2,5-difluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile.
What is the SMILES notation for 2,5-difluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile?
The canonical SMILES for 2,5-difluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile is Cn1c(=O)[nH]n(-c2cc(F)c(C#N)cc2F)c1=O.
What is the InChIKey of 2,5-difluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile?
The InChIKey is MOEWJZCGIUUPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N4O2/c1-15-9(17)14-16(10(15)18)8-3-6(11)5(4-13)2-7(8)12/h2-3H,1H3,(H,14,17).
What are the key properties of 2,5-difluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile?
2,5-difluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile has a molecular weight of 252.18 g/mol, XLogP of 0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile is sourced from PubChem (CID 67721636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).