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

C7H11F2N3O2 — CID 178109150

IUPAC5-(difluoromethoxy)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(OC(F)F)nn(C)c1=O
InChIInChI=1S/C7H11F2N3O2/c1-4(2)12-6(14-5(8)9)10-11(3)7(12)13/h4-5H,1-3H3
InChIKeyOIZXTEJTCPOIGT-UHFFFAOYSA-N
MW207.18 g/mol
LogP0.76
Rot. Bonds3

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

5-(difluoromethoxy)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 178109150) has the molecular formula C7H11F2N3O2 and a molecular weight of 207.18 g/mol. Its IUPAC name is 5-(difluoromethoxy)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(difluoromethoxy)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID178109150
Molecular FormulaC7H11F2N3O2
Molecular Weight207.18 g/mol
Exact Mass207.08
IUPAC Name5-(difluoromethoxy)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(OC(F)F)nn(C)c1=O
InChIInChI=1S/C7H11F2N3O2/c1-4(2)12-6(14-5(8)9)10-11(3)7(12)13/h4-5H,1-3H3
InChIKeyOIZXTEJTCPOIGT-UHFFFAOYSA-N
XLogP0.76
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-(difluoromethoxy)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 178109150) is 5-(difluoromethoxy)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(difluoromethoxy)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(difluoromethoxy)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c(OC(F)F)nn(C)c1=O.
What is the InChIKey of 5-(difluoromethoxy)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is OIZXTEJTCPOIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2N3O2/c1-4(2)12-6(14-5(8)9)10-11(3)7(12)13/h4-5H,1-3H3.
What are the key properties of 5-(difluoromethoxy)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-(difluoromethoxy)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 207.18 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 178109150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).