5-[benzyl(methyl)amino]-2-(2-fluoropropyl)-4-methyl-1,2,4-triazol-3-one

C14H19FN4O — CID 123383123

IUPAC5-[benzyl(methyl)amino]-2-(2-fluoropropyl)-4-methyl-1,2,4-triazol-3-one
SMILESCC(F)Cn1nc(N(C)Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C14H19FN4O/c1-11(15)9-19-14(20)18(3)13(16-19)17(2)10-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3
InChIKeyVQZLPDCSFMBNAS-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.58
Rot. Bonds5

About 5-[benzyl(methyl)amino]-2-(2-fluoropropyl)-4-methyl-1,2,4-triazol-3-one

5-[benzyl(methyl)amino]-2-(2-fluoropropyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 123383123) has the molecular formula C14H19FN4O and a molecular weight of 278.33 g/mol. Its IUPAC name is 5-[benzyl(methyl)amino]-2-(2-fluoropropyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[benzyl(methyl)amino]-2-(2-fluoropropyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID123383123
Molecular FormulaC14H19FN4O
Molecular Weight278.33 g/mol
Exact Mass278.15
IUPAC Name5-[benzyl(methyl)amino]-2-(2-fluoropropyl)-4-methyl-1,2,4-triazol-3-one
SMILESCC(F)Cn1nc(N(C)Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C14H19FN4O/c1-11(15)9-19-14(20)18(3)13(16-19)17(2)10-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3
InChIKeyVQZLPDCSFMBNAS-UHFFFAOYSA-N
XLogP1.58
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(methyl)amino]-2-(2-fluoropropyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[benzyl(methyl)amino]-2-(2-fluoropropyl)-4-methyl-1,2,4-triazol-3-one (CID 123383123) is 5-[benzyl(methyl)amino]-2-(2-fluoropropyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[benzyl(methyl)amino]-2-(2-fluoropropyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[benzyl(methyl)amino]-2-(2-fluoropropyl)-4-methyl-1,2,4-triazol-3-one is CC(F)Cn1nc(N(C)Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 5-[benzyl(methyl)amino]-2-(2-fluoropropyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is VQZLPDCSFMBNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O/c1-11(15)9-19-14(20)18(3)13(16-19)17(2)10-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3.
What are the key properties of 5-[benzyl(methyl)amino]-2-(2-fluoropropyl)-4-methyl-1,2,4-triazol-3-one?
5-[benzyl(methyl)amino]-2-(2-fluoropropyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 278.33 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(methyl)amino]-2-(2-fluoropropyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 123383123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).