2-(difluoromethyl)-4-propan-2-yl-1,2,4-triazol-3-one

C6H9F2N3O — CID 178109305

IUPAC2-(difluoromethyl)-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1cnn(C(F)F)c1=O
InChIInChI=1S/C6H9F2N3O/c1-4(2)10-3-9-11(5(7)8)6(10)12/h3-5H,1-2H3
InChIKeyFMKDGTFNVAKHNJ-UHFFFAOYSA-N
MW177.15 g/mol
LogP1.02
Rot. Bonds2

About 2-(difluoromethyl)-4-propan-2-yl-1,2,4-triazol-3-one

2-(difluoromethyl)-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 178109305) has the molecular formula C6H9F2N3O and a molecular weight of 177.15 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(difluoromethyl)-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID178109305
Molecular FormulaC6H9F2N3O
Molecular Weight177.15 g/mol
Exact Mass177.07
IUPAC Name2-(difluoromethyl)-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1cnn(C(F)F)c1=O
InChIInChI=1S/C6H9F2N3O/c1-4(2)10-3-9-11(5(7)8)6(10)12/h3-5H,1-2H3
InChIKeyFMKDGTFNVAKHNJ-UHFFFAOYSA-N
XLogP1.02
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.15
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-(difluoromethyl)-4-propan-2-yl-1,2,4-triazol-3-one (CID 178109305) is 2-(difluoromethyl)-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(difluoromethyl)-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(difluoromethyl)-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1cnn(C(F)F)c1=O.
What is the InChIKey of 2-(difluoromethyl)-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is FMKDGTFNVAKHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3O/c1-4(2)10-3-9-11(5(7)8)6(10)12/h3-5H,1-2H3.
What are the key properties of 2-(difluoromethyl)-4-propan-2-yl-1,2,4-triazol-3-one?
2-(difluoromethyl)-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 177.15 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 178109305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).