3-[1-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one

C13H17FN4O — CID 127266965

IUPAC3-[1-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(CNC(C)c2n[nH]c(=O)n2C)ccc1F
InChIInChI=1S/C13H17FN4O/c1-8-6-10(4-5-11(8)14)7-15-9(2)12-16-17-13(19)18(12)3/h4-6,9,15H,7H2,1-3H3,(H,17,19)
InChIKeyOTFMZKCDMWIPIW-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.41
Rot. Bonds4

About 3-[1-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[1-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 127266965) has the molecular formula C13H17FN4O and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-[1-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID127266965
Molecular FormulaC13H17FN4O
Molecular Weight264.30 g/mol
Exact Mass264.14
IUPAC Name3-[1-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(CNC(C)c2n[nH]c(=O)n2C)ccc1F
InChIInChI=1S/C13H17FN4O/c1-8-6-10(4-5-11(8)14)7-15-9(2)12-16-17-13(19)18(12)3/h4-6,9,15H,7H2,1-3H3,(H,17,19)
InChIKeyOTFMZKCDMWIPIW-UHFFFAOYSA-N
XLogP1.41
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 127266965) is 3-[1-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one is Cc1cc(CNC(C)c2n[nH]c(=O)n2C)ccc1F.
What is the InChIKey of 3-[1-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is OTFMZKCDMWIPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O/c1-8-6-10(4-5-11(8)14)7-15-9(2)12-16-17-13(19)18(12)3/h4-6,9,15H,7H2,1-3H3,(H,17,19).
What are the key properties of 3-[1-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[1-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 264.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 127266965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).