5-fluoro-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

C6H10FN3O — CID 178109356

IUPAC5-fluoro-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(F)nn(C)c1=O
InChIInChI=1S/C6H10FN3O/c1-4(2)10-5(7)8-9(3)6(10)11/h4H,1-3H3
InChIKeyPQEDXVFUGFGPEH-UHFFFAOYSA-N
MW159.16 g/mol
LogP0.30
Rot. Bonds1

About 5-fluoro-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

5-fluoro-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 178109356) has the molecular formula C6H10FN3O and a molecular weight of 159.16 g/mol. Its IUPAC name is 5-fluoro-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-fluoro-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID178109356
Molecular FormulaC6H10FN3O
Molecular Weight159.16 g/mol
Exact Mass159.08
IUPAC Name5-fluoro-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(F)nn(C)c1=O
InChIInChI=1S/C6H10FN3O/c1-4(2)10-5(7)8-9(3)6(10)11/h4H,1-3H3
InChIKeyPQEDXVFUGFGPEH-UHFFFAOYSA-N
XLogP0.30
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.16
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-fluoro-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 178109356) is 5-fluoro-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-fluoro-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-fluoro-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c(F)nn(C)c1=O.
What is the InChIKey of 5-fluoro-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is PQEDXVFUGFGPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10FN3O/c1-4(2)10-5(7)8-9(3)6(10)11/h4H,1-3H3.
What are the key properties of 5-fluoro-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-fluoro-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 159.16 g/mol, XLogP of 0.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 178109356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).