4-(difluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one

C5H7F2N3O — CID 22950811

IUPAC4-(difluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(C)c(=O)n1C(F)F
InChIInChI=1S/C5H7F2N3O/c1-3-8-9(2)5(11)10(3)4(6)7/h4H,1-2H3
InChIKeyVLEMFMREJNYLRS-UHFFFAOYSA-N
MW163.13 g/mol
LogP0.29
Rot. Bonds1

About 4-(difluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one

4-(difluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 22950811) has the molecular formula C5H7F2N3O and a molecular weight of 163.13 g/mol. Its IUPAC name is 4-(difluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(difluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one
PubChem CID22950811
Molecular FormulaC5H7F2N3O
Molecular Weight163.13 g/mol
Exact Mass163.06
IUPAC Name4-(difluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(C)c(=O)n1C(F)F
InChIInChI=1S/C5H7F2N3O/c1-3-8-9(2)5(11)10(3)4(6)7/h4H,1-2H3
InChIKeyVLEMFMREJNYLRS-UHFFFAOYSA-N
XLogP0.29
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.13
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(difluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one (CID 22950811) is 4-(difluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(difluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(difluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one is Cc1nn(C)c(=O)n1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is VLEMFMREJNYLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2N3O/c1-3-8-9(2)5(11)10(3)4(6)7/h4H,1-2H3.
What are the key properties of 4-(difluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one?
4-(difluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 163.13 g/mol, XLogP of 0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 22950811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).