3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoropropan-2-ol

C7H10F3N3O — CID 63899610

IUPAC3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoropropan-2-ol
SMILESCc1nc(C)n(CC(O)C(F)(F)F)n1
InChIInChI=1S/C7H10F3N3O/c1-4-11-5(2)13(12-4)3-6(14)7(8,9)10/h6,14H,3H2,1-2H3
InChIKeyASTVIPOQJRVGGW-UHFFFAOYSA-N
MW209.17 g/mol
LogP0.82
Rot. Bonds2

About 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoropropan-2-ol

3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 63899610) has the molecular formula C7H10F3N3O and a molecular weight of 209.17 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoropropan-2-ol
PubChem CID63899610
Molecular FormulaC7H10F3N3O
Molecular Weight209.17 g/mol
Exact Mass209.08
IUPAC Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoropropan-2-ol
SMILESCc1nc(C)n(CC(O)C(F)(F)F)n1
InChIInChI=1S/C7H10F3N3O/c1-4-11-5(2)13(12-4)3-6(14)7(8,9)10/h6,14H,3H2,1-2H3
InChIKeyASTVIPOQJRVGGW-UHFFFAOYSA-N
XLogP0.82
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoropropan-2-ol (CID 63899610) is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoropropan-2-ol is Cc1nc(C)n(CC(O)C(F)(F)F)n1.
What is the InChIKey of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is ASTVIPOQJRVGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3O/c1-4-11-5(2)13(12-4)3-6(14)7(8,9)10/h6,14H,3H2,1-2H3.
What are the key properties of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoropropan-2-ol?
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 209.17 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63899610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).