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

C9H11FN6O — CID 69385259

IUPAC(3-tert-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)(C)c1nc(F)n(C(=O)n2cncn2)n1
InChIInChI=1S/C9H11FN6O/c1-9(2,3)6-13-7(10)16(14-6)8(17)15-5-11-4-12-15/h4-5H,1-3H3
InChIKeyWIKHDGDRCMBNTI-UHFFFAOYSA-N
MW238.23 g/mol
LogP0.82
Rot. Bonds

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

(3-tert-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (PubChem CID 69385259) has the molecular formula C9H11FN6O and a molecular weight of 238.23 g/mol. Its IUPAC name is (3-tert-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name(3-tert-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
PubChem CID69385259
Molecular FormulaC9H11FN6O
Molecular Weight238.23 g/mol
Exact Mass238.10
IUPAC Name(3-tert-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)(C)c1nc(F)n(C(=O)n2cncn2)n1
InChIInChI=1S/C9H11FN6O/c1-9(2,3)6-13-7(10)16(14-6)8(17)15-5-11-4-12-15/h4-5H,1-3H3
InChIKeyWIKHDGDRCMBNTI-UHFFFAOYSA-N
XLogP0.82
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of (3-tert-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (CID 69385259) is (3-tert-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for (3-tert-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for (3-tert-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is CC(C)(C)c1nc(F)n(C(=O)n2cncn2)n1.
What is the InChIKey of (3-tert-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The InChIKey is WIKHDGDRCMBNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN6O/c1-9(2,3)6-13-7(10)16(14-6)8(17)15-5-11-4-12-15/h4-5H,1-3H3.
What are the key properties of (3-tert-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
(3-tert-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 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69385259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).