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

C7H12N4O — CID 103072853

IUPAC2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one
SMILESC=C(CN)Cn1ncn(C)c1=O
InChIInChI=1S/C7H12N4O/c1-6(3-8)4-11-7(12)10(2)5-9-11/h5H,1,3-4,8H2,2H3
InChIKeyFVUYUKYXHIEQIT-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.90
Rot. Bonds3

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

2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 103072853) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID103072853
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one
SMILESC=C(CN)Cn1ncn(C)c1=O
InChIInChI=1S/C7H12N4O/c1-6(3-8)4-11-7(12)10(2)5-9-11/h5H,1,3-4,8H2,2H3
InChIKeyFVUYUKYXHIEQIT-UHFFFAOYSA-N
XLogP-0.90
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-N-methyl-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
CID 115774420
4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one
CID 115774445
2-[(2S)-2-hydroxypropyl]-4-methyl-1,2,4-triazol-3-one
CID 103935454
2-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
CID 113340196
2-butyl-4-methyl-1,2,4-triazol-3-one
CID 115774482
2-[(E)-2-(aminomethyl)but-2-enyl]-4-propyl-1,2,4-triazol-3-one
CID 146200265
2-(2-ethylbutyl)-4-methyl-1,2,4-triazol-3-one
CID 115875433
N-(2-cyanoethyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
CID 116626783
4-methyl-2-(1,3-thiazol-4-ylmethyl)-1,2,4-triazol-3-one
CID 115774387
4-methyl-2-(9-sulfanylnonyl)-1,2,4-triazol-3-one
CID 105344662
N-(2-bromophenyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
CID 115885261
N-(2-chlorophenyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
CID 115774389

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one (CID 103072853) is 2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one is C=C(CN)Cn1ncn(C)c1=O.
What is the InChIKey of 2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is FVUYUKYXHIEQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c1-6(3-8)4-11-7(12)10(2)5-9-11/h5H,1,3-4,8H2,2H3.
What are the key properties of 2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one?
2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 168.20 g/mol, XLogP of -0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)prop-2-enyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 103072853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).