3-methyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one

C11H9F4N3O2 — CID 19373627

IUPAC3-methyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C11H9F4N3O2/c1-6-16-17-10(19)18(6)7-2-4-8(5-3-7)20-11(14,15)9(12)13/h2-5,9H,1H3,(H,17,19)
InChIKeyHHJNNVHVEYPCTN-UHFFFAOYSA-N
MW291.20 g/mol
LogP2.11
Rot. Bonds4

About 3-methyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one

3-methyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 19373627) has the molecular formula C11H9F4N3O2 and a molecular weight of 291.20 g/mol. Its IUPAC name is 3-methyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-methyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID19373627
Molecular FormulaC11H9F4N3O2
Molecular Weight291.20 g/mol
Exact Mass291.06
IUPAC Name3-methyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C11H9F4N3O2/c1-6-16-17-10(19)18(6)7-2-4-8(5-3-7)20-11(14,15)9(12)13/h2-5,9H,1H3,(H,17,19)
InChIKeyHHJNNVHVEYPCTN-UHFFFAOYSA-N
XLogP2.11
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-methyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one (CID 19373627) is 3-methyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-methyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-methyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1-c1ccc(OC(F)(F)C(F)F)cc1.
What is the InChIKey of 3-methyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is HHJNNVHVEYPCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N3O2/c1-6-16-17-10(19)18(6)7-2-4-8(5-3-7)20-11(14,15)9(12)13/h2-5,9H,1H3,(H,17,19).
What are the key properties of 3-methyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one?
3-methyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 291.20 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 19373627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).