2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethane-1,1-diol

C5H6F3N3O2 — CID 135060558

IUPAC2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethane-1,1-diol
SMILESCn1ncnc1C(O)(O)C(F)(F)F
InChIInChI=1S/C5H6F3N3O2/c1-11-3(9-2-10-11)4(12,13)5(6,7)8/h2,12-13H,1H3
InChIKeyUBHZLHAIFAVKGO-UHFFFAOYSA-N
MW197.12 g/mol
LogP-0.49
Rot. Bonds1

About 2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethane-1,1-diol

2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethane-1,1-diol (PubChem CID 135060558) has the molecular formula C5H6F3N3O2 and a molecular weight of 197.12 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethane-1,1-diol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethane-1,1-diol
PubChem CID135060558
Molecular FormulaC5H6F3N3O2
Molecular Weight197.12 g/mol
Exact Mass197.04
IUPAC Name2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethane-1,1-diol
SMILESCn1ncnc1C(O)(O)C(F)(F)F
InChIInChI=1S/C5H6F3N3O2/c1-11-3(9-2-10-11)4(12,13)5(6,7)8/h2,12-13H,1H3
InChIKeyUBHZLHAIFAVKGO-UHFFFAOYSA-N
XLogP-0.49
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.12
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethane-1,1-diol?
The IUPAC name of 2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethane-1,1-diol (CID 135060558) is 2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethane-1,1-diol.
What is the SMILES notation for 2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethane-1,1-diol?
The canonical SMILES for 2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethane-1,1-diol is Cn1ncnc1C(O)(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethane-1,1-diol?
The InChIKey is UBHZLHAIFAVKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3O2/c1-11-3(9-2-10-11)4(12,13)5(6,7)8/h2,12-13H,1H3.
What are the key properties of 2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethane-1,1-diol?
2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethane-1,1-diol has a molecular weight of 197.12 g/mol, XLogP of -0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)ethane-1,1-diol is sourced from PubChem (CID 135060558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).