4-(fluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one

C5H8FN3O — CID 89276568

IUPAC4-(fluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(C)c(=O)n1CF
InChIInChI=1S/C5H8FN3O/c1-4-7-8(2)5(10)9(4)3-6/h3H2,1-2H3
InChIKeyNVNRXVMLUJRVBH-UHFFFAOYSA-N
MW145.14 g/mol
LogP-0.18
Rot. Bonds1

About 4-(fluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one

4-(fluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 89276568) has the molecular formula C5H8FN3O and a molecular weight of 145.14 g/mol. Its IUPAC name is 4-(fluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(fluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one
PubChem CID89276568
Molecular FormulaC5H8FN3O
Molecular Weight145.14 g/mol
Exact Mass145.07
IUPAC Name4-(fluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(C)c(=O)n1CF
InChIInChI=1S/C5H8FN3O/c1-4-7-8(2)5(10)9(4)3-6/h3H2,1-2H3
InChIKeyNVNRXVMLUJRVBH-UHFFFAOYSA-N
XLogP-0.18
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.14
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(fluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one (CID 89276568) is 4-(fluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(fluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(fluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one is Cc1nn(C)c(=O)n1CF.
What is the InChIKey of 4-(fluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is NVNRXVMLUJRVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FN3O/c1-4-7-8(2)5(10)9(4)3-6/h3H2,1-2H3.
What are the key properties of 4-(fluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one?
4-(fluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 145.14 g/mol, XLogP of -0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-2,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 89276568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).