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

C7H11FN4O — CID 139517244

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(C/C(=C/F)CN)c1=O
InChIInChI=1S/C7H11FN4O/c1-11-5-10-12(7(11)13)4-6(2-8)3-9/h2,5H,3-4,9H2,1H3/b6-2+
InChIKeyMXNFAFUICYZSRN-QHHAFSJGSA-N
MW186.19 g/mol
LogP-0.61
Rot. Bonds3

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

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 139517244) has the molecular formula C7H11FN4O and a molecular weight of 186.19 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID139517244
Molecular FormulaC7H11FN4O
Molecular Weight186.19 g/mol
Exact Mass186.09
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(C/C(=C/F)CN)c1=O
InChIInChI=1S/C7H11FN4O/c1-11-5-10-12(7(11)13)4-6(2-8)3-9/h2,5H,3-4,9H2,1H3/b6-2+
InChIKeyMXNFAFUICYZSRN-QHHAFSJGSA-N
XLogP-0.61
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one (CID 139517244) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one is Cn1cnn(C/C(=C/F)CN)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is MXNFAFUICYZSRN-QHHAFSJGSA-N. The full InChI is InChI=1S/C7H11FN4O/c1-11-5-10-12(7(11)13)4-6(2-8)3-9/h2,5H,3-4,9H2,1H3/b6-2+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 186.19 g/mol, XLogP of -0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 139517244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).