2-[(E)-2-(aminomethyl)but-2-enyl]-4-ethyl-1,2,4-triazol-3-one

C9H16N4O — CID 146200261

IUPAC2-[(E)-2-(aminomethyl)but-2-enyl]-4-ethyl-1,2,4-triazol-3-one
SMILESC/C=C(\CN)Cn1ncn(CC)c1=O
InChIInChI=1S/C9H16N4O/c1-3-8(5-10)6-13-9(14)12(4-2)7-11-13/h3,7H,4-6,10H2,1-2H3/b8-3+
InChIKeyYIEZBMUBNDTEOZ-FPYGCLRLSA-N
MW196.25 g/mol
LogP-0.03
Rot. Bonds4

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

2-[(E)-2-(aminomethyl)but-2-enyl]-4-ethyl-1,2,4-triazol-3-one (PubChem CID 146200261) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)but-2-enyl]-4-ethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)but-2-enyl]-4-ethyl-1,2,4-triazol-3-one
PubChem CID146200261
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name2-[(E)-2-(aminomethyl)but-2-enyl]-4-ethyl-1,2,4-triazol-3-one
SMILESC/C=C(\CN)Cn1ncn(CC)c1=O
InChIInChI=1S/C9H16N4O/c1-3-8(5-10)6-13-9(14)12(4-2)7-11-13/h3,7H,4-6,10H2,1-2H3/b8-3+
InChIKeyYIEZBMUBNDTEOZ-FPYGCLRLSA-N
XLogP-0.03
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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)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-[(E)-2-(aminomethyl)but-2-enyl]-4-[(3E,5E)-5-fluoroocta-1,3,5,7-tetraen-3-yl]-1,2,4-triazol-3-one
CID 156375859
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-[2-(Aminomethyl)-3-fluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one
CID 161197337
2-[2-(Aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one
CID 103072853
2-[(E)-2-(aminomethyl)but-2-enyl]-4-methyl-1,2,4-triazol-3-one
CID 139574754
2-[(E)-2-(aminomethyl)but-2-enyl]-4-propyl-1,2,4-triazol-3-one
CID 146200265

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)but-2-enyl]-4-ethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)but-2-enyl]-4-ethyl-1,2,4-triazol-3-one (CID 146200261) is 2-[(E)-2-(aminomethyl)but-2-enyl]-4-ethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)but-2-enyl]-4-ethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)but-2-enyl]-4-ethyl-1,2,4-triazol-3-one is C/C=C(\CN)Cn1ncn(CC)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)but-2-enyl]-4-ethyl-1,2,4-triazol-3-one?
The InChIKey is YIEZBMUBNDTEOZ-FPYGCLRLSA-N. The full InChI is InChI=1S/C9H16N4O/c1-3-8(5-10)6-13-9(14)12(4-2)7-11-13/h3,7H,4-6,10H2,1-2H3/b8-3+.
What are the key properties of 2-[(E)-2-(aminomethyl)but-2-enyl]-4-ethyl-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)but-2-enyl]-4-ethyl-1,2,4-triazol-3-one has a molecular weight of 196.25 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)but-2-enyl]-4-ethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 146200261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).