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

C8H13F2N3O — CID 59305269

IUPAC5-tert-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C(C)(C)C)n(C(F)F)c1=O
InChIInChI=1S/C8H13F2N3O/c1-8(2,3)5-11-12(4)7(14)13(5)6(9)10/h6H,1-4H3
InChIKeyQWOSRDLQMWEGML-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.27
Rot. Bonds1

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

5-tert-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one (PubChem CID 59305269) has the molecular formula C8H13F2N3O and a molecular weight of 205.21 g/mol. Its IUPAC name is 5-tert-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
PubChem CID59305269
Molecular FormulaC8H13F2N3O
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Name5-tert-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C(C)(C)C)n(C(F)F)c1=O
InChIInChI=1S/C8H13F2N3O/c1-8(2,3)5-11-12(4)7(14)13(5)6(9)10/h6H,1-4H3
InChIKeyQWOSRDLQMWEGML-UHFFFAOYSA-N
XLogP1.27
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-tert-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one (CID 59305269) is 5-tert-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-tert-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-tert-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one is Cn1nc(C(C)(C)C)n(C(F)F)c1=O.
What is the InChIKey of 5-tert-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one?
The InChIKey is QWOSRDLQMWEGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3O/c1-8(2,3)5-11-12(4)7(14)13(5)6(9)10/h6H,1-4H3.
What are the key properties of 5-tert-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one?
5-tert-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one has a molecular weight of 205.21 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 59305269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).