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

C6H9F2N3O2 — CID 178164844

IUPAC5-(difluoromethoxy)-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(OC(F)F)nn(C)c1=O
InChIInChI=1S/C6H9F2N3O2/c1-3-11-5(13-4(7)8)9-10(2)6(11)12/h4H,3H2,1-2H3
InChIKeyUNMJOJKPNBJELD-UHFFFAOYSA-N
MW193.15 g/mol
LogP0.20
Rot. Bonds3

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

5-(difluoromethoxy)-4-ethyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 178164844) has the molecular formula C6H9F2N3O2 and a molecular weight of 193.15 g/mol. Its IUPAC name is 5-(difluoromethoxy)-4-ethyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(difluoromethoxy)-4-ethyl-2-methyl-1,2,4-triazol-3-one
PubChem CID178164844
Molecular FormulaC6H9F2N3O2
Molecular Weight193.15 g/mol
Exact Mass193.07
IUPAC Name5-(difluoromethoxy)-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(OC(F)F)nn(C)c1=O
InChIInChI=1S/C6H9F2N3O2/c1-3-11-5(13-4(7)8)9-10(2)6(11)12/h4H,3H2,1-2H3
InChIKeyUNMJOJKPNBJELD-UHFFFAOYSA-N
XLogP0.20
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.15
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-(difluoromethoxy)-4-ethyl-2-methyl-1,2,4-triazol-3-one (CID 178164844) is 5-(difluoromethoxy)-4-ethyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(difluoromethoxy)-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(difluoromethoxy)-4-ethyl-2-methyl-1,2,4-triazol-3-one is CCn1c(OC(F)F)nn(C)c1=O.
What is the InChIKey of 5-(difluoromethoxy)-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is UNMJOJKPNBJELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3O2/c1-3-11-5(13-4(7)8)9-10(2)6(11)12/h4H,3H2,1-2H3.
What are the key properties of 5-(difluoromethoxy)-4-ethyl-2-methyl-1,2,4-triazol-3-one?
5-(difluoromethoxy)-4-ethyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 193.15 g/mol, XLogP of 0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-4-ethyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 178164844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).