1-buta-1,3-dienyl-5-methyl-1,2,4-triazole

C7H9N3 — CID 123844108

IUPAC1-buta-1,3-dienyl-5-methyl-1,2,4-triazole
SMILESC=CC=Cn1ncnc1C
InChIInChI=1S/C7H9N3/c1-3-4-5-10-7(2)8-6-9-10/h3-6H,1H2,2H3
InChIKeyLCHXCCNNEQFOIL-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.24
Rot. Bonds2

About 1-buta-1,3-dienyl-5-methyl-1,2,4-triazole

1-buta-1,3-dienyl-5-methyl-1,2,4-triazole (PubChem CID 123844108) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is 1-buta-1,3-dienyl-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-buta-1,3-dienyl-5-methyl-1,2,4-triazole
PubChem CID123844108
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name1-buta-1,3-dienyl-5-methyl-1,2,4-triazole
SMILESC=CC=Cn1ncnc1C
InChIInChI=1S/C7H9N3/c1-3-4-5-10-7(2)8-6-9-10/h3-6H,1H2,2H3
InChIKeyLCHXCCNNEQFOIL-UHFFFAOYSA-N
XLogP1.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-buta-1,3-dienyl-5-methyl-1,2,4-triazole 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

1-Ethenyl-3,5-dimethyl-1H-1,2,4-triazole
CID 15696005
1-Ethenyl-3-methyl-1,2,4-triazole
CID 13739249
1-Ethenyl-5-methyl-1H-1,2,4-triazole
CID 13739250
1-Vinyl-1,2,4-triazole-acrylonitrile
CID 129880152
lithium 5H-[1,2,4]triazolo[1,5-a]pyridin-5-ide
CID 134971062
1-(2-Fluoroprop-2-enyl)-5-methyl-1,2,4-triazole
CID 144028656
4-Ethenyl-3-methyl-4H-1,2,4-triazole
CID 14545259
1-Methyl-3-prop-2-enyl-1,2,4-triazole
CID 53833144
7H-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 54002540
1-methyl-5-[(E)-prop-1-enyl]-1,2,4-triazole
CID 56977342
1-methyl-3-[(E)-prop-1-enyl]-1,2,4-triazole
CID 57246645
Lithium 5-methyl-1-phenyl-1,2,4-triazole
CID 58162954

Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dienyl-5-methyl-1,2,4-triazole?
The IUPAC name of 1-buta-1,3-dienyl-5-methyl-1,2,4-triazole (CID 123844108) is 1-buta-1,3-dienyl-5-methyl-1,2,4-triazole.
What is the SMILES notation for 1-buta-1,3-dienyl-5-methyl-1,2,4-triazole?
The canonical SMILES for 1-buta-1,3-dienyl-5-methyl-1,2,4-triazole is C=CC=Cn1ncnc1C.
What is the InChIKey of 1-buta-1,3-dienyl-5-methyl-1,2,4-triazole?
The InChIKey is LCHXCCNNEQFOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3/c1-3-4-5-10-7(2)8-6-9-10/h3-6H,1H2,2H3.
What are the key properties of 1-buta-1,3-dienyl-5-methyl-1,2,4-triazole?
1-buta-1,3-dienyl-5-methyl-1,2,4-triazole has a molecular weight of 135.17 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dienyl-5-methyl-1,2,4-triazole is sourced from PubChem (CID 123844108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).