(5-fluoro-3-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone

C8H9FN6O — CID 69381856

IUPAC(5-fluoro-3-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)c1nc(F)n(C(=O)n2cncn2)n1
InChIInChI=1S/C8H9FN6O/c1-5(2)6-12-7(9)15(13-6)8(16)14-4-10-3-11-14/h3-5H,1-2H3
InChIKeyWRJPUSKKKQGVNC-UHFFFAOYSA-N
MW224.20 g/mol
LogP0.65
Rot. Bonds1

About (5-fluoro-3-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone

(5-fluoro-3-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (PubChem CID 69381856) has the molecular formula C8H9FN6O and a molecular weight of 224.20 g/mol. Its IUPAC name is (5-fluoro-3-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name(5-fluoro-3-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
PubChem CID69381856
Molecular FormulaC8H9FN6O
Molecular Weight224.20 g/mol
Exact Mass224.08
IUPAC Name(5-fluoro-3-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)c1nc(F)n(C(=O)n2cncn2)n1
InChIInChI=1S/C8H9FN6O/c1-5(2)6-12-7(9)15(13-6)8(16)14-4-10-3-11-14/h3-5H,1-2H3
InChIKeyWRJPUSKKKQGVNC-UHFFFAOYSA-N
XLogP0.65
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-3-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of (5-fluoro-3-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (CID 69381856) is (5-fluoro-3-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for (5-fluoro-3-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for (5-fluoro-3-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is CC(C)c1nc(F)n(C(=O)n2cncn2)n1.
What is the InChIKey of (5-fluoro-3-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The InChIKey is WRJPUSKKKQGVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN6O/c1-5(2)6-12-7(9)15(13-6)8(16)14-4-10-3-11-14/h3-5H,1-2H3.
What are the key properties of (5-fluoro-3-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
(5-fluoro-3-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone has a molecular weight of 224.20 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-3-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69381856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).