2-[2-(aminomethyl)-5-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one;hydrochloride

C11H14ClFN4O — CID 67439483

IUPAC2-[2-(aminomethyl)-5-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one;hydrochloride
SMILESCc1nn(-c2cc(F)ccc2CN)c(=O)n1C.Cl
InChIInChI=1S/C11H13FN4O.ClH/c1-7-14-16(11(17)15(7)2)10-5-9(12)4-3-8(10)6-13;/h3-5H,6,13H2,1-2H3;1H
InChIKeyZJAFZMNAWCXBKH-UHFFFAOYSA-N
MW272.71 g/mol
LogP0.90
Rot. Bonds2

About 2-[2-(aminomethyl)-5-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one;hydrochloride

2-[2-(aminomethyl)-5-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one;hydrochloride (PubChem CID 67439483) has the molecular formula C11H14ClFN4O and a molecular weight of 272.71 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-5-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one;hydrochloride.

Molecular Properties

Compound Name2-[2-(aminomethyl)-5-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one;hydrochloride
PubChem CID67439483
Molecular FormulaC11H14ClFN4O
Molecular Weight272.71 g/mol
Exact Mass272.08
IUPAC Name2-[2-(aminomethyl)-5-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one;hydrochloride
SMILESCc1nn(-c2cc(F)ccc2CN)c(=O)n1C.Cl
InChIInChI=1S/C11H13FN4O.ClH/c1-7-14-16(11(17)15(7)2)10-5-9(12)4-3-8(10)6-13;/h3-5H,6,13H2,1-2H3;1H
InChIKeyZJAFZMNAWCXBKH-UHFFFAOYSA-N
XLogP0.90
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.71
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(aminomethyl)-5-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-5-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one;hydrochloride?
The IUPAC name of 2-[2-(aminomethyl)-5-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one;hydrochloride (CID 67439483) is 2-[2-(aminomethyl)-5-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one;hydrochloride.
What is the SMILES notation for 2-[2-(aminomethyl)-5-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one;hydrochloride?
The canonical SMILES for 2-[2-(aminomethyl)-5-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one;hydrochloride is Cc1nn(-c2cc(F)ccc2CN)c(=O)n1C.Cl.
What is the InChIKey of 2-[2-(aminomethyl)-5-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one;hydrochloride?
The InChIKey is ZJAFZMNAWCXBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4O.ClH/c1-7-14-16(11(17)15(7)2)10-5-9(12)4-3-8(10)6-13;/h3-5H,6,13H2,1-2H3;1H.
What are the key properties of 2-[2-(aminomethyl)-5-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one;hydrochloride?
2-[2-(aminomethyl)-5-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one;hydrochloride has a molecular weight of 272.71 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-5-fluorophenyl]-4,5-dimethyl-1,2,4-triazol-3-one;hydrochloride is sourced from PubChem (CID 67439483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).