2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4H-1,2,4-triazol-3-one

C6H9FN4O — CID 169323714

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4H-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1nc[nH]c1=O
InChIInChI=1S/C6H9FN4O/c7-1-5(2-8)3-11-6(12)9-4-10-11/h1,4H,2-3,8H2,(H,9,10,12)/b5-1+
InChIKeyLEJDKRRRQMGKIG-ORCRQEGFSA-N
MW172.16 g/mol
LogP-0.62
Rot. Bonds3

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4H-1,2,4-triazol-3-one

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4H-1,2,4-triazol-3-one (PubChem CID 169323714) has the molecular formula C6H9FN4O and a molecular weight of 172.16 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4H-1,2,4-triazol-3-one
PubChem CID169323714
Molecular FormulaC6H9FN4O
Molecular Weight172.16 g/mol
Exact Mass172.08
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4H-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1nc[nH]c1=O
InChIInChI=1S/C6H9FN4O/c7-1-5(2-8)3-11-6(12)9-4-10-11/h1,4H,2-3,8H2,(H,9,10,12)/b5-1+
InChIKeyLEJDKRRRQMGKIG-ORCRQEGFSA-N
XLogP-0.62
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4H-1,2,4-triazol-3-one (CID 169323714) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4H-1,2,4-triazol-3-one is NC/C(=C\F)Cn1nc[nH]c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4H-1,2,4-triazol-3-one?
The InChIKey is LEJDKRRRQMGKIG-ORCRQEGFSA-N. The full InChI is InChI=1S/C6H9FN4O/c7-1-5(2-8)3-11-6(12)9-4-10-11/h1,4H,2-3,8H2,(H,9,10,12)/b5-1+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4H-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4H-1,2,4-triazol-3-one has a molecular weight of 172.16 g/mol, XLogP of -0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 169323714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).