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

C10H11F3N6O — CID 69384200

IUPAC[3-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)Cc1nc(C(F)(F)F)n(C(=O)n2cncn2)n1
InChIInChI=1S/C10H11F3N6O/c1-6(2)3-7-16-8(10(11,12)13)19(17-7)9(20)18-5-14-4-15-18/h4-6H,3H2,1-2H3
InChIKeyBPOXIMHKMWIJHQ-UHFFFAOYSA-N
MW288.23 g/mol
LogP1.60
Rot. Bonds2

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

[3-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 69384200) has the molecular formula C10H11F3N6O and a molecular weight of 288.23 g/mol. Its IUPAC name is [3-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[3-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID69384200
Molecular FormulaC10H11F3N6O
Molecular Weight288.23 g/mol
Exact Mass288.09
IUPAC Name[3-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)Cc1nc(C(F)(F)F)n(C(=O)n2cncn2)n1
InChIInChI=1S/C10H11F3N6O/c1-6(2)3-7-16-8(10(11,12)13)19(17-7)9(20)18-5-14-4-15-18/h4-6H,3H2,1-2H3
InChIKeyBPOXIMHKMWIJHQ-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 [3-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [3-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 69384200) is [3-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [3-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [3-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is CC(C)Cc1nc(C(F)(F)F)n(C(=O)n2cncn2)n1.
What is the InChIKey of [3-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is BPOXIMHKMWIJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N6O/c1-6(2)3-7-16-8(10(11,12)13)19(17-7)9(20)18-5-14-4-15-18/h4-6H,3H2,1-2H3.
What are the key properties of [3-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[3-(2-methylpropyl)-5-(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 [3-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69384200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).