3-[(dimethylamino)methyl]-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one

C13H17FN4O — CID 50968830

IUPAC3-[(dimethylamino)methyl]-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one
SMILESCN(C)Cc1n[nH]c(=O)n1CCc1ccccc1F
InChIInChI=1S/C13H17FN4O/c1-17(2)9-12-15-16-13(19)18(12)8-7-10-5-3-4-6-11(10)14/h3-6H,7-9H2,1-2H3,(H,16,19)
InChIKeyIBFMUMIUGCSTBS-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.01
Rot. Bonds5

About 3-[(dimethylamino)methyl]-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one

3-[(dimethylamino)methyl]-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one (PubChem CID 50968830) has the molecular formula C13H17FN4O and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one
PubChem CID50968830
Molecular FormulaC13H17FN4O
Molecular Weight264.30 g/mol
Exact Mass264.14
IUPAC Name3-[(dimethylamino)methyl]-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one
SMILESCN(C)Cc1n[nH]c(=O)n1CCc1ccccc1F
InChIInChI=1S/C13H17FN4O/c1-17(2)9-12-15-16-13(19)18(12)8-7-10-5-3-4-6-11(10)14/h3-6H,7-9H2,1-2H3,(H,16,19)
InChIKeyIBFMUMIUGCSTBS-UHFFFAOYSA-N
XLogP1.01
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(dimethylamino)methyl]-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one (CID 50968830) is 3-[(dimethylamino)methyl]-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(dimethylamino)methyl]-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(dimethylamino)methyl]-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one is CN(C)Cc1n[nH]c(=O)n1CCc1ccccc1F.
What is the InChIKey of 3-[(dimethylamino)methyl]-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one?
The InChIKey is IBFMUMIUGCSTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O/c1-17(2)9-12-15-16-13(19)18(12)8-7-10-5-3-4-6-11(10)14/h3-6H,7-9H2,1-2H3,(H,16,19).
What are the key properties of 3-[(dimethylamino)methyl]-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one?
3-[(dimethylamino)methyl]-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one has a molecular weight of 264.30 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-4-[2-(2-fluorophenyl)ethyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50968830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).