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

C10H11F3N6O — CID 69383871

IUPAC[5-tert-butyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)(C)c1nc(C(F)(F)F)nn1C(=O)n1cncn1
InChIInChI=1S/C10H11F3N6O/c1-9(2,3)7-16-6(10(11,12)13)17-19(7)8(20)18-5-14-4-15-18/h4-5H,1-3H3
InChIKeyJZSRKYVZWVZNHB-UHFFFAOYSA-N
MW288.23 g/mol
LogP1.70
Rot. Bonds

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

[5-tert-butyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 69383871) has the molecular formula C10H11F3N6O and a molecular weight of 288.23 g/mol. Its IUPAC name is [5-tert-butyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[5-tert-butyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID69383871
Molecular FormulaC10H11F3N6O
Molecular Weight288.23 g/mol
Exact Mass288.09
IUPAC Name[5-tert-butyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)(C)c1nc(C(F)(F)F)nn1C(=O)n1cncn1
InChIInChI=1S/C10H11F3N6O/c1-9(2,3)7-16-6(10(11,12)13)17-19(7)8(20)18-5-14-4-15-18/h4-5H,1-3H3
InChIKeyJZSRKYVZWVZNHB-UHFFFAOYSA-N
XLogP1.70
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [5-tert-butyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 69383871) is [5-tert-butyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [5-tert-butyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [5-tert-butyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is CC(C)(C)c1nc(C(F)(F)F)nn1C(=O)n1cncn1.
What is the InChIKey of [5-tert-butyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is JZSRKYVZWVZNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N6O/c1-9(2,3)7-16-6(10(11,12)13)17-19(7)8(20)18-5-14-4-15-18/h4-5H,1-3H3.
What are the key properties of [5-tert-butyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[5-tert-butyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 288.23 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69383871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).