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

C9H11FN6O — CID 69382274

IUPAC(3-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESCCCCc1nc(F)n(C(=O)n2cncn2)n1
InChIInChI=1S/C9H11FN6O/c1-2-3-4-7-13-8(10)16(14-7)9(17)15-6-11-5-12-15/h5-6H,2-4H2,1H3
InChIKeyXDOMVPXXLMICNZ-UHFFFAOYSA-N
MW238.23 g/mol
LogP0.87
Rot. Bonds3

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

(3-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (PubChem CID 69382274) has the molecular formula C9H11FN6O and a molecular weight of 238.23 g/mol. Its IUPAC name is (3-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name(3-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
PubChem CID69382274
Molecular FormulaC9H11FN6O
Molecular Weight238.23 g/mol
Exact Mass238.10
IUPAC Name(3-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESCCCCc1nc(F)n(C(=O)n2cncn2)n1
InChIInChI=1S/C9H11FN6O/c1-2-3-4-7-13-8(10)16(14-7)9(17)15-6-11-5-12-15/h5-6H,2-4H2,1H3
InChIKeyXDOMVPXXLMICNZ-UHFFFAOYSA-N
XLogP0.87
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of (3-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (CID 69382274) is (3-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for (3-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for (3-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is CCCCc1nc(F)n(C(=O)n2cncn2)n1.
What is the InChIKey of (3-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The InChIKey is XDOMVPXXLMICNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN6O/c1-2-3-4-7-13-8(10)16(14-7)9(17)15-6-11-5-12-15/h5-6H,2-4H2,1H3.
What are the key properties of (3-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
(3-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone has a molecular weight of 238.23 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69382274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).