2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C12H19F3N6O — CID 159564677

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCc1nc(C)n(CC(F)(F)F)n1.Cc1nc(C)n(CCO)n1
InChIInChI=1S/C6H8F3N3.C6H11N3O/c1-4-10-5(2)12(11-4)3-6(7,8)9;1-5-7-6(2)9(8-5)3-4-10/h3H2,1-2H3;10H,3-4H2,1-2H3
InChIKeyMHAWZOKEXHDGMI-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.34
Rot. Bonds3

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 159564677) has the molecular formula C12H19F3N6O and a molecular weight of 320.32 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID159564677
Molecular FormulaC12H19F3N6O
Molecular Weight320.32 g/mol
Exact Mass320.16
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCc1nc(C)n(CC(F)(F)F)n1.Cc1nc(C)n(CCO)n1
InChIInChI=1S/C6H8F3N3.C6H11N3O/c1-4-10-5(2)12(11-4)3-6(7,8)9;1-5-7-6(2)9(8-5)3-4-10/h3H2,1-2H3;10H,3-4H2,1-2H3
InChIKeyMHAWZOKEXHDGMI-UHFFFAOYSA-N
XLogP1.34
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 159564677) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is Cc1nc(C)n(CC(F)(F)F)n1.Cc1nc(C)n(CCO)n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is MHAWZOKEXHDGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3.C6H11N3O/c1-4-10-5(2)12(11-4)3-6(7,8)9;1-5-7-6(2)9(8-5)3-4-10/h3H2,1-2H3;10H,3-4H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 320.32 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanol;3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 159564677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).