2-[(3,3-difluorocyclobutyl)methyl]-4-methyl-1,2,4-triazol-3-one

C8H11F2N3O — CID 131182120

IUPAC2-[(3,3-difluorocyclobutyl)methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CC2CC(F)(F)C2)c1=O
InChIInChI=1S/C8H11F2N3O/c1-12-5-11-13(7(12)14)4-6-2-8(9,10)3-6/h5-6H,2-4H2,1H3
InChIKeyRLKJPSPFODNLPZ-UHFFFAOYSA-N
MW203.19 g/mol
LogP0.63
Rot. Bonds2

About 2-[(3,3-difluorocyclobutyl)methyl]-4-methyl-1,2,4-triazol-3-one

2-[(3,3-difluorocyclobutyl)methyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 131182120) has the molecular formula C8H11F2N3O and a molecular weight of 203.19 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclobutyl)methyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(3,3-difluorocyclobutyl)methyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID131182120
Molecular FormulaC8H11F2N3O
Molecular Weight203.19 g/mol
Exact Mass203.09
IUPAC Name2-[(3,3-difluorocyclobutyl)methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CC2CC(F)(F)C2)c1=O
InChIInChI=1S/C8H11F2N3O/c1-12-5-11-13(7(12)14)4-6-2-8(9,10)3-6/h5-6H,2-4H2,1H3
InChIKeyRLKJPSPFODNLPZ-UHFFFAOYSA-N
XLogP0.63
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluorocyclobutyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(3,3-difluorocyclobutyl)methyl]-4-methyl-1,2,4-triazol-3-one (CID 131182120) is 2-[(3,3-difluorocyclobutyl)methyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(3,3-difluorocyclobutyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(3,3-difluorocyclobutyl)methyl]-4-methyl-1,2,4-triazol-3-one is Cn1cnn(CC2CC(F)(F)C2)c1=O.
What is the InChIKey of 2-[(3,3-difluorocyclobutyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is RLKJPSPFODNLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O/c1-12-5-11-13(7(12)14)4-6-2-8(9,10)3-6/h5-6H,2-4H2,1H3.
What are the key properties of 2-[(3,3-difluorocyclobutyl)methyl]-4-methyl-1,2,4-triazol-3-one?
2-[(3,3-difluorocyclobutyl)methyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 203.19 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclobutyl)methyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 131182120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).