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

C9H9FN4O — CID 81488222

IUPAC3-(aminomethyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESNCc1n[nH]c(=O)n1-c1ccccc1F
InChIInChI=1S/C9H9FN4O/c10-6-3-1-2-4-7(6)14-8(5-11)12-13-9(14)15/h1-4H,5,11H2,(H,13,15)
InChIKeyMYNSWGOBSSTZNC-UHFFFAOYSA-N
MW208.20 g/mol
LogP0.16
Rot. Bonds2

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

3-(aminomethyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 81488222) has the molecular formula C9H9FN4O and a molecular weight of 208.20 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID81488222
Molecular FormulaC9H9FN4O
Molecular Weight208.20 g/mol
Exact Mass208.08
IUPAC Name3-(aminomethyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESNCc1n[nH]c(=O)n1-c1ccccc1F
InChIInChI=1S/C9H9FN4O/c10-6-3-1-2-4-7(6)14-8(5-11)12-13-9(14)15/h1-4H,5,11H2,(H,13,15)
InChIKeyMYNSWGOBSSTZNC-UHFFFAOYSA-N
XLogP0.16
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 50.16
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)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(aminomethyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one (CID 81488222) is 3-(aminomethyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(aminomethyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(aminomethyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one is NCc1n[nH]c(=O)n1-c1ccccc1F.
What is the InChIKey of 3-(aminomethyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is MYNSWGOBSSTZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4O/c10-6-3-1-2-4-7(6)14-8(5-11)12-13-9(14)15/h1-4H,5,11H2,(H,13,15).
What are the key properties of 3-(aminomethyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
3-(aminomethyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 208.20 g/mol, XLogP of 0.16, 2 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)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81488222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).