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

C9H17FN4O — CID 162192822

IUPAC2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane
SMILESCC.Cn1cnn(CC(=CF)CN)c1=O
InChIInChI=1S/C7H11FN4O.C2H6/c1-11-5-10-12(7(11)13)4-6(2-8)3-9;1-2/h2,5H,3-4,9H2,1H3;1-2H3
InChIKeyZQNRMPNZLPEXCD-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.42
Rot. Bonds3

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

2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane (PubChem CID 162192822) has the molecular formula C9H17FN4O and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane
PubChem CID162192822
Molecular FormulaC9H17FN4O
Molecular Weight216.26 g/mol
Exact Mass216.14
IUPAC Name2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane
SMILESCC.Cn1cnn(CC(=CF)CN)c1=O
InChIInChI=1S/C7H11FN4O.C2H6/c1-11-5-10-12(7(11)13)4-6(2-8)3-9;1-2/h2,5H,3-4,9H2,1H3;1-2H3
InChIKeyZQNRMPNZLPEXCD-UHFFFAOYSA-N
XLogP0.42
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane?
The IUPAC name of 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane (CID 162192822) is 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane.
What is the SMILES notation for 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane?
The canonical SMILES for 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane is CC.Cn1cnn(CC(=CF)CN)c1=O.
What is the InChIKey of 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane?
The InChIKey is ZQNRMPNZLPEXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FN4O.C2H6/c1-11-5-10-12(7(11)13)4-6(2-8)3-9;1-2/h2,5H,3-4,9H2,1H3;1-2H3.
What are the key properties of 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane?
2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane has a molecular weight of 216.26 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane is sourced from PubChem (CID 162192822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).