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

C5H4F5N3O — CID 20713552

IUPAC4-(difluoromethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1nc(C(F)(F)F)n(C(F)F)c1=O
InChIInChI=1S/C5H4F5N3O/c1-12-4(14)13(3(6)7)2(11-12)5(8,9)10/h3H,1H3
InChIKeyLPYIWEFYLQNVLS-UHFFFAOYSA-N
MW217.10 g/mol
LogP1.00
Rot. Bonds1

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

4-(difluoromethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 20713552) has the molecular formula C5H4F5N3O and a molecular weight of 217.10 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(difluoromethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID20713552
Molecular FormulaC5H4F5N3O
Molecular Weight217.10 g/mol
Exact Mass217.03
IUPAC Name4-(difluoromethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1nc(C(F)(F)F)n(C(F)F)c1=O
InChIInChI=1S/C5H4F5N3O/c1-12-4(14)13(3(6)7)2(11-12)5(8,9)10/h3H,1H3
InChIKeyLPYIWEFYLQNVLS-UHFFFAOYSA-N
XLogP1.00
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.10
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-(difluoromethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 20713552) is 4-(difluoromethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(difluoromethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-(difluoromethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1nc(C(F)(F)F)n(C(F)F)c1=O.
What is the InChIKey of 4-(difluoromethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is LPYIWEFYLQNVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F5N3O/c1-12-4(14)13(3(6)7)2(11-12)5(8,9)10/h3H,1H3.
What are the key properties of 4-(difluoromethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-(difluoromethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 217.10 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 20713552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).