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

C10H11FN4O — CID 50961217

IUPAC3-(aminomethyl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESNCc1n[nH]c(=O)n1Cc1ccccc1F
InChIInChI=1S/C10H11FN4O/c11-8-4-2-1-3-7(8)6-15-9(5-12)13-14-10(15)16/h1-4H,5-6,12H2,(H,14,16)
InChIKeyWZTDWRYSSKXQBQ-UHFFFAOYSA-N
MW222.22 g/mol
LogP0.22
Rot. Bonds3

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

3-(aminomethyl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 50961217) has the molecular formula C10H11FN4O and a molecular weight of 222.22 g/mol. Its IUPAC name is 3-(aminomethyl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID50961217
Molecular FormulaC10H11FN4O
Molecular Weight222.22 g/mol
Exact Mass222.09
IUPAC Name3-(aminomethyl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESNCc1n[nH]c(=O)n1Cc1ccccc1F
InChIInChI=1S/C10H11FN4O/c11-8-4-2-1-3-7(8)6-15-9(5-12)13-14-10(15)16/h1-4H,5-6,12H2,(H,14,16)
InChIKeyWZTDWRYSSKXQBQ-UHFFFAOYSA-N
XLogP0.22
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(aminomethyl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one (CID 50961217) is 3-(aminomethyl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(aminomethyl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(aminomethyl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one is NCc1n[nH]c(=O)n1Cc1ccccc1F.
What is the InChIKey of 3-(aminomethyl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is WZTDWRYSSKXQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4O/c11-8-4-2-1-3-7(8)6-15-9(5-12)13-14-10(15)16/h1-4H,5-6,12H2,(H,14,16).
What are the key properties of 3-(aminomethyl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
3-(aminomethyl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 222.22 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50961217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).