3-(2-methoxyethyl)-5-(1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C10H13F3N6O — CID 72932992

IUPAC3-(2-methoxyethyl)-5-(1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCOCCc1nc(Cn2cnnc2)n(CC(F)(F)F)n1
InChIInChI=1S/C10H13F3N6O/c1-20-3-2-8-16-9(4-18-6-14-15-7-18)19(17-8)5-10(11,12)13/h6-7H,2-5H2,1H3
InChIKeyVVHILAFRAGLECM-UHFFFAOYSA-N
MW290.25 g/mol
LogP0.67
Rot. Bonds6

About 3-(2-methoxyethyl)-5-(1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

3-(2-methoxyethyl)-5-(1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 72932992) has the molecular formula C10H13F3N6O and a molecular weight of 290.25 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-5-(1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methoxyethyl)-5-(1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID72932992
Molecular FormulaC10H13F3N6O
Molecular Weight290.25 g/mol
Exact Mass290.11
IUPAC Name3-(2-methoxyethyl)-5-(1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCOCCc1nc(Cn2cnnc2)n(CC(F)(F)F)n1
InChIInChI=1S/C10H13F3N6O/c1-20-3-2-8-16-9(4-18-6-14-15-7-18)19(17-8)5-10(11,12)13/h6-7H,2-5H2,1H3
InChIKeyVVHILAFRAGLECM-UHFFFAOYSA-N
XLogP0.67
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-5-(1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-(2-methoxyethyl)-5-(1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 72932992) is 3-(2-methoxyethyl)-5-(1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2-methoxyethyl)-5-(1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-(2-methoxyethyl)-5-(1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is COCCc1nc(Cn2cnnc2)n(CC(F)(F)F)n1.
What is the InChIKey of 3-(2-methoxyethyl)-5-(1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is VVHILAFRAGLECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N6O/c1-20-3-2-8-16-9(4-18-6-14-15-7-18)19(17-8)5-10(11,12)13/h6-7H,2-5H2,1H3.
What are the key properties of 3-(2-methoxyethyl)-5-(1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-(2-methoxyethyl)-5-(1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 290.25 g/mol, XLogP of 0.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-5-(1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 72932992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).