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

C8H7F3N6O — CID 69381875

IUPAC[3-ethyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCCc1nc(C(F)(F)F)n(C(=O)n2cncn2)n1
InChIInChI=1S/C8H7F3N6O/c1-2-5-14-6(8(9,10)11)17(15-5)7(18)16-4-12-3-13-16/h3-4H,2H2,1H3
InChIKeySKQQINLSIGNBSZ-UHFFFAOYSA-N
MW260.18 g/mol
LogP0.97
Rot. Bonds1

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

[3-ethyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 69381875) has the molecular formula C8H7F3N6O and a molecular weight of 260.18 g/mol. Its IUPAC name is [3-ethyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[3-ethyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID69381875
Molecular FormulaC8H7F3N6O
Molecular Weight260.18 g/mol
Exact Mass260.06
IUPAC Name[3-ethyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCCc1nc(C(F)(F)F)n(C(=O)n2cncn2)n1
InChIInChI=1S/C8H7F3N6O/c1-2-5-14-6(8(9,10)11)17(15-5)7(18)16-4-12-3-13-16/h3-4H,2H2,1H3
InChIKeySKQQINLSIGNBSZ-UHFFFAOYSA-N
XLogP0.97
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.18
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-ethyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [3-ethyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 69381875) is [3-ethyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [3-ethyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [3-ethyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is CCc1nc(C(F)(F)F)n(C(=O)n2cncn2)n1.
What is the InChIKey of [3-ethyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is SKQQINLSIGNBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N6O/c1-2-5-14-6(8(9,10)11)17(15-5)7(18)16-4-12-3-13-16/h3-4H,2H2,1H3.
What are the key properties of [3-ethyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[3-ethyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 260.18 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69381875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).