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

C10H11F3N6O — CID 69381122

IUPAC[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)Cc1nc(C(F)(F)F)nn1C(=O)n1cncn1
InChIInChI=1S/C10H11F3N6O/c1-6(2)3-7-16-8(10(11,12)13)17-19(7)9(20)18-5-14-4-15-18/h4-6H,3H2,1-2H3
InChIKeyKODJTNZDSUGXSY-UHFFFAOYSA-N
MW288.23 g/mol
LogP1.60
Rot. Bonds2

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

[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 69381122) has the molecular formula C10H11F3N6O and a molecular weight of 288.23 g/mol. Its IUPAC name is [5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID69381122
Molecular FormulaC10H11F3N6O
Molecular Weight288.23 g/mol
Exact Mass288.09
IUPAC Name[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)Cc1nc(C(F)(F)F)nn1C(=O)n1cncn1
InChIInChI=1S/C10H11F3N6O/c1-6(2)3-7-16-8(10(11,12)13)17-19(7)9(20)18-5-14-4-15-18/h4-6H,3H2,1-2H3
InChIKeyKODJTNZDSUGXSY-UHFFFAOYSA-N
XLogP1.60
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 69381122) is [5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is CC(C)Cc1nc(C(F)(F)F)nn1C(=O)n1cncn1.
What is the InChIKey of [5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is KODJTNZDSUGXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N6O/c1-6(2)3-7-16-8(10(11,12)13)17-19(7)9(20)18-5-14-4-15-18/h4-6H,3H2,1-2H3.
What are the key properties of [5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[5-(2-methylpropyl)-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 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69381122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).