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

C10H21FN4O — CID 162258510

IUPAC2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane;methane
SMILESC.CC.Cn1cnn(CC(=CF)CN)c1=O
InChIInChI=1S/C7H11FN4O.C2H6.CH4/c1-11-5-10-12(7(11)13)4-6(2-8)3-9;1-2;/h2,5H,3-4,9H2,1H3;1-2H3;1H4
InChIKeyZYXMHRYMWYNFPF-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.06
Rot. Bonds3

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

2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane;methane (PubChem CID 162258510) has the molecular formula C10H21FN4O and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane;methane.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane;methane
PubChem CID162258510
Molecular FormulaC10H21FN4O
Molecular Weight232.30 g/mol
Exact Mass232.17
IUPAC Name2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane;methane
SMILESC.CC.Cn1cnn(CC(=CF)CN)c1=O
InChIInChI=1S/C7H11FN4O.C2H6.CH4/c1-11-5-10-12(7(11)13)4-6(2-8)3-9;1-2;/h2,5H,3-4,9H2,1H3;1-2H3;1H4
InChIKeyZYXMHRYMWYNFPF-UHFFFAOYSA-N
XLogP1.06
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one
CID 139517244
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclopentyl-1,2,4-triazol-3-one
CID 139517263
2-[(E)-2-(aminomethyl)but-2-enyl]-4-fluoro-1,2,4-triazol-3-one
CID 146200285
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-propyl-1,2,4-triazol-3-one
CID 153444121
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one
CID 153444130
2-[2-(Aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one
CID 154597433
2-[2-(Aminomethyl)-3,3-difluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one
CID 154597453
2-[2-(Aminomethyl)-3,3-difluoroprop-2-enyl]-4-pentan-2-yl-1,2,4-triazol-3-one
CID 154993706
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4H-1,2,4-triazol-3-one
CID 169323714
2-[2-(Aminomethyl)-3-fluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one
CID 174134275
2-[2-(Aminomethyl)-3-fluoroprop-2-enyl]-4-propyl-1,2,4-triazol-3-one
CID 174134277
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4H-1,2,4-triazol-3-one
CID 175953487

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;methane?
The IUPAC name of 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane;methane (CID 162258510) is 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane;methane.
What is the SMILES notation for 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane;methane?
The canonical SMILES for 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane;methane is C.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;methane?
The InChIKey is ZYXMHRYMWYNFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FN4O.C2H6.CH4/c1-11-5-10-12(7(11)13)4-6(2-8)3-9;1-2;/h2,5H,3-4,9H2,1H3;1-2H3;1H4.
What are the key properties of 2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane;methane?
2-[2-(aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one;ethane;methane has a molecular weight of 232.30 g/mol, XLogP of 1.06, 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;methane is sourced from PubChem (CID 162258510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).