3-(2-methoxyethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C12H17F3N6O — CID 72854308

IUPAC3-(2-methoxyethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCOCCc1nc(C(C)Cn2cncn2)n(CC(F)(F)F)n1
InChIInChI=1S/C12H17F3N6O/c1-9(5-20-8-16-7-17-20)11-18-10(3-4-22-2)19-21(11)6-12(13,14)15/h7-9H,3-6H2,1-2H3
InChIKeyCAKAIVAJNVVNEQ-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.42
Rot. Bonds7

About 3-(2-methoxyethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

3-(2-methoxyethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 72854308) has the molecular formula C12H17F3N6O and a molecular weight of 318.30 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methoxyethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID72854308
Molecular FormulaC12H17F3N6O
Molecular Weight318.30 g/mol
Exact Mass318.14
IUPAC Name3-(2-methoxyethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCOCCc1nc(C(C)Cn2cncn2)n(CC(F)(F)F)n1
InChIInChI=1S/C12H17F3N6O/c1-9(5-20-8-16-7-17-20)11-18-10(3-4-22-2)19-21(11)6-12(13,14)15/h7-9H,3-6H2,1-2H3
InChIKeyCAKAIVAJNVVNEQ-UHFFFAOYSA-N
XLogP1.42
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.42
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-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-(2-methoxyethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 72854308) is 3-(2-methoxyethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2-methoxyethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-(2-methoxyethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is COCCc1nc(C(C)Cn2cncn2)n(CC(F)(F)F)n1.
What is the InChIKey of 3-(2-methoxyethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is CAKAIVAJNVVNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N6O/c1-9(5-20-8-16-7-17-20)11-18-10(3-4-22-2)19-21(11)6-12(13,14)15/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-(2-methoxyethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-(2-methoxyethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 318.30 g/mol, XLogP of 1.42, 7 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-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 72854308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).