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

C11H13F3N6O — CID 69382391

IUPAC[3-(2,2-dimethylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)(C)Cc1nc(C(F)(F)F)n(C(=O)n2cncn2)n1
InChIInChI=1S/C11H13F3N6O/c1-10(2,3)4-7-17-8(11(12,13)14)20(18-7)9(21)19-6-15-5-16-19/h5-6H,4H2,1-3H3
InChIKeyYAKHPFBQRMGIQH-UHFFFAOYSA-N
MW302.26 g/mol
LogP1.99
Rot. Bonds1

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

[3-(2,2-dimethylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 69382391) has the molecular formula C11H13F3N6O and a molecular weight of 302.26 g/mol. Its IUPAC name is [3-(2,2-dimethylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[3-(2,2-dimethylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID69382391
Molecular FormulaC11H13F3N6O
Molecular Weight302.26 g/mol
Exact Mass302.11
IUPAC Name[3-(2,2-dimethylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)(C)Cc1nc(C(F)(F)F)n(C(=O)n2cncn2)n1
InChIInChI=1S/C11H13F3N6O/c1-10(2,3)4-7-17-8(11(12,13)14)20(18-7)9(21)19-6-15-5-16-19/h5-6H,4H2,1-3H3
InChIKeyYAKHPFBQRMGIQH-UHFFFAOYSA-N
XLogP1.99
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [3-(2,2-dimethylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 69382391) is [3-(2,2-dimethylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [3-(2,2-dimethylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [3-(2,2-dimethylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is CC(C)(C)Cc1nc(C(F)(F)F)n(C(=O)n2cncn2)n1.
What is the InChIKey of [3-(2,2-dimethylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is YAKHPFBQRMGIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N6O/c1-10(2,3)4-7-17-8(11(12,13)14)20(18-7)9(21)19-6-15-5-16-19/h5-6H,4H2,1-3H3.
What are the key properties of [3-(2,2-dimethylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[3-(2,2-dimethylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 302.26 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69382391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).