[5-(2,2-dimethylpropyl)-3-fluoro-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone

C10H13FN6O — CID 69381567

IUPAC[5-(2,2-dimethylpropyl)-3-fluoro-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)(C)Cc1nc(F)nn1C(=O)n1cncn1
InChIInChI=1S/C10H13FN6O/c1-10(2,3)4-7-14-8(11)15-17(7)9(18)16-6-12-5-13-16/h5-6H,4H2,1-3H3
InChIKeyFJYHHPQSDGKDOG-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.11
Rot. Bonds1

About [5-(2,2-dimethylpropyl)-3-fluoro-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone

[5-(2,2-dimethylpropyl)-3-fluoro-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 69381567) has the molecular formula C10H13FN6O and a molecular weight of 252.25 g/mol. Its IUPAC name is [5-(2,2-dimethylpropyl)-3-fluoro-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[5-(2,2-dimethylpropyl)-3-fluoro-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID69381567
Molecular FormulaC10H13FN6O
Molecular Weight252.25 g/mol
Exact Mass252.11
IUPAC Name[5-(2,2-dimethylpropyl)-3-fluoro-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)(C)Cc1nc(F)nn1C(=O)n1cncn1
InChIInChI=1S/C10H13FN6O/c1-10(2,3)4-7-14-8(11)15-17(7)9(18)16-6-12-5-13-16/h5-6H,4H2,1-3H3
InChIKeyFJYHHPQSDGKDOG-UHFFFAOYSA-N
XLogP1.11
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethylpropyl)-3-fluoro-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [5-(2,2-dimethylpropyl)-3-fluoro-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 69381567) is [5-(2,2-dimethylpropyl)-3-fluoro-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [5-(2,2-dimethylpropyl)-3-fluoro-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [5-(2,2-dimethylpropyl)-3-fluoro-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is CC(C)(C)Cc1nc(F)nn1C(=O)n1cncn1.
What is the InChIKey of [5-(2,2-dimethylpropyl)-3-fluoro-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is FJYHHPQSDGKDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN6O/c1-10(2,3)4-7-14-8(11)15-17(7)9(18)16-6-12-5-13-16/h5-6H,4H2,1-3H3.
What are the key properties of [5-(2,2-dimethylpropyl)-3-fluoro-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[5-(2,2-dimethylpropyl)-3-fluoro-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 252.25 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethylpropyl)-3-fluoro-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69381567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).