4-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-1H-1,2,4-triazol-5-one

C6H8F3N3O2 — CID 130113439

IUPAC4-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-1H-1,2,4-triazol-5-one
SMILESCn1c(CC(O)C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C6H8F3N3O2/c1-12-4(10-11-5(12)14)2-3(13)6(7,8)9/h3,13H,2H2,1H3,(H,11,14)
InChIKeyATHLVAPXKPTJNA-UHFFFAOYSA-N
MW211.14 g/mol
LogP-0.43
Rot. Bonds2

About 4-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-1H-1,2,4-triazol-5-one

4-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-1H-1,2,4-triazol-5-one (PubChem CID 130113439) has the molecular formula C6H8F3N3O2 and a molecular weight of 211.14 g/mol. Its IUPAC name is 4-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-1H-1,2,4-triazol-5-one
PubChem CID130113439
Molecular FormulaC6H8F3N3O2
Molecular Weight211.14 g/mol
Exact Mass211.06
IUPAC Name4-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-1H-1,2,4-triazol-5-one
SMILESCn1c(CC(O)C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C6H8F3N3O2/c1-12-4(10-11-5(12)14)2-3(13)6(7,8)9/h3,13H,2H2,1H3,(H,11,14)
InChIKeyATHLVAPXKPTJNA-UHFFFAOYSA-N
XLogP-0.43
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-Hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one
CID 178109070

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-1H-1,2,4-triazol-5-one (CID 130113439) is 4-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-1H-1,2,4-triazol-5-one is Cn1c(CC(O)C(F)(F)F)n[nH]c1=O.
What is the InChIKey of 4-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-1H-1,2,4-triazol-5-one?
The InChIKey is ATHLVAPXKPTJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O2/c1-12-4(10-11-5(12)14)2-3(13)6(7,8)9/h3,13H,2H2,1H3,(H,11,14).
What are the key properties of 4-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-1H-1,2,4-triazol-5-one?
4-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-1H-1,2,4-triazol-5-one has a molecular weight of 211.14 g/mol, XLogP of -0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 130113439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).