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

C6H9F2N3O — CID 22091026

IUPAC5-(difluoromethyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C(F)F)nn(C)c1=O
InChIInChI=1S/C6H9F2N3O/c1-3-11-5(4(7)8)9-10(2)6(11)12/h4H,3H2,1-2H3
InChIKeyZNDKLKNDTJTBFU-UHFFFAOYSA-N
MW177.15 g/mol
LogP0.54
Rot. Bonds2

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

5-(difluoromethyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 22091026) has the molecular formula C6H9F2N3O and a molecular weight of 177.15 g/mol. Its IUPAC name is 5-(difluoromethyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(difluoromethyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one
PubChem CID22091026
Molecular FormulaC6H9F2N3O
Molecular Weight177.15 g/mol
Exact Mass177.07
IUPAC Name5-(difluoromethyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C(F)F)nn(C)c1=O
InChIInChI=1S/C6H9F2N3O/c1-3-11-5(4(7)8)9-10(2)6(11)12/h4H,3H2,1-2H3
InChIKeyZNDKLKNDTJTBFU-UHFFFAOYSA-N
XLogP0.54
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 ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-(difluoromethyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one (CID 22091026) is 5-(difluoromethyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(difluoromethyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(difluoromethyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one is CCn1c(C(F)F)nn(C)c1=O.
What is the InChIKey of 5-(difluoromethyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is ZNDKLKNDTJTBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3O/c1-3-11-5(4(7)8)9-10(2)6(11)12/h4H,3H2,1-2H3.
What are the key properties of 5-(difluoromethyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one?
5-(difluoromethyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 177.15 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 22091026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).