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

C8H14N4O — CID 139574754

IUPAC2-[(E)-2-(aminomethyl)but-2-enyl]-4-methyl-1,2,4-triazol-3-one
SMILESC/C=C(\CN)Cn1ncn(C)c1=O
InChIInChI=1S/C8H14N4O/c1-3-7(4-9)5-12-8(13)11(2)6-10-12/h3,6H,4-5,9H2,1-2H3/b7-3+
InChIKeyVIJTXFNPMPGVLW-XVNBXDOJSA-N
MW182.23 g/mol
LogP-0.51
Rot. Bonds3

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

2-[(E)-2-(aminomethyl)but-2-enyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 139574754) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)but-2-enyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)but-2-enyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID139574754
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name2-[(E)-2-(aminomethyl)but-2-enyl]-4-methyl-1,2,4-triazol-3-one
SMILESC/C=C(\CN)Cn1ncn(C)c1=O
InChIInChI=1S/C8H14N4O/c1-3-7(4-9)5-12-8(13)11(2)6-10-12/h3,6H,4-5,9H2,1-2H3/b7-3+
InChIKeyVIJTXFNPMPGVLW-XVNBXDOJSA-N
XLogP-0.51
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)but-2-enyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)but-2-enyl]-4-methyl-1,2,4-triazol-3-one (CID 139574754) is 2-[(E)-2-(aminomethyl)but-2-enyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)but-2-enyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)but-2-enyl]-4-methyl-1,2,4-triazol-3-one is C/C=C(\CN)Cn1ncn(C)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)but-2-enyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is VIJTXFNPMPGVLW-XVNBXDOJSA-N. The full InChI is InChI=1S/C8H14N4O/c1-3-7(4-9)5-12-8(13)11(2)6-10-12/h3,6H,4-5,9H2,1-2H3/b7-3+.
What are the key properties of 2-[(E)-2-(aminomethyl)but-2-enyl]-4-methyl-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)but-2-enyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 182.23 g/mol, XLogP of -0.51, 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)but-2-enyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 139574754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).