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

C9H9F3N6O — CID 69382626

IUPAC[5-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)c1nc(C(F)(F)F)nn1C(=O)n1cncn1
InChIInChI=1S/C9H9F3N6O/c1-5(2)6-15-7(9(10,11)12)16-18(6)8(19)17-4-13-3-14-17/h3-5H,1-2H3
InChIKeyRQDKIGFIQNJFAV-UHFFFAOYSA-N
MW274.21 g/mol
LogP1.53
Rot. Bonds1

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

[5-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 69382626) has the molecular formula C9H9F3N6O and a molecular weight of 274.21 g/mol. Its IUPAC name is [5-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[5-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID69382626
Molecular FormulaC9H9F3N6O
Molecular Weight274.21 g/mol
Exact Mass274.08
IUPAC Name[5-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)c1nc(C(F)(F)F)nn1C(=O)n1cncn1
InChIInChI=1S/C9H9F3N6O/c1-5(2)6-15-7(9(10,11)12)16-18(6)8(19)17-4-13-3-14-17/h3-5H,1-2H3
InChIKeyRQDKIGFIQNJFAV-UHFFFAOYSA-N
XLogP1.53
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [5-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 69382626) is [5-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [5-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [5-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is CC(C)c1nc(C(F)(F)F)nn1C(=O)n1cncn1.
What is the InChIKey of [5-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is RQDKIGFIQNJFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N6O/c1-5(2)6-15-7(9(10,11)12)16-18(6)8(19)17-4-13-3-14-17/h3-5H,1-2H3.
What are the key properties of [5-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[5-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 274.21 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69382626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).