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

C7H9N3 — CID 123802732

IUPAC4-buta-1,3-dienyl-3-methyl-1,2,4-triazole
SMILESC=CC=Cn1cnnc1C
InChIInChI=1S/C7H9N3/c1-3-4-5-10-6-8-9-7(10)2/h3-6H,1H2,2H3
InChIKeyRHICATQZAGJOIW-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.24
Rot. Bonds2

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

4-buta-1,3-dienyl-3-methyl-1,2,4-triazole (PubChem CID 123802732) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is 4-buta-1,3-dienyl-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Name4-buta-1,3-dienyl-3-methyl-1,2,4-triazole
PubChem CID123802732
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name4-buta-1,3-dienyl-3-methyl-1,2,4-triazole
SMILESC=CC=Cn1cnnc1C
InChIInChI=1S/C7H9N3/c1-3-4-5-10-6-8-9-7(10)2/h3-6H,1H2,2H3
InChIKeyRHICATQZAGJOIW-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'}

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Related Compounds

1-Ethenyl-3-methyl-1,2,4-triazole
CID 13739249
1-Ethenyl-5-methyl-1H-1,2,4-triazole
CID 13739250
3-Allyl-4-methyl-1,2,4-triazole
CID 129875053
4-Ethenyl-3-methyl-4H-1,2,4-triazole
CID 14545259
9H-[1,2,4]Triazolo[4,3-a][1,4]diazepine
CID 45087595
7H-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 54002540
1-Ethenyl-5-propan-2-yl-1,2,4-triazole
CID 58336971
3-Methyl-1-(2-methylprop-1-enyl)-1,2,4-triazole
CID 58503812
CID 59806643
CID 59806643
6-ethenyl-5H-[1,2,4]triazolo[1,5-c]pyrimidine
CID 68709462
3-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole
CID 89145136
(E)-2-(3-methyl-1,2,4-triazol-4-yl)ethenamine
CID 89340277

Frequently Asked Questions

What is the IUPAC name of 4-buta-1,3-dienyl-3-methyl-1,2,4-triazole?
The IUPAC name of 4-buta-1,3-dienyl-3-methyl-1,2,4-triazole (CID 123802732) is 4-buta-1,3-dienyl-3-methyl-1,2,4-triazole.
What is the SMILES notation for 4-buta-1,3-dienyl-3-methyl-1,2,4-triazole?
The canonical SMILES for 4-buta-1,3-dienyl-3-methyl-1,2,4-triazole is C=CC=Cn1cnnc1C.
What is the InChIKey of 4-buta-1,3-dienyl-3-methyl-1,2,4-triazole?
The InChIKey is RHICATQZAGJOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3/c1-3-4-5-10-6-8-9-7(10)2/h3-6H,1H2,2H3.
What are the key properties of 4-buta-1,3-dienyl-3-methyl-1,2,4-triazole?
4-buta-1,3-dienyl-3-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 4-buta-1,3-dienyl-3-methyl-1,2,4-triazole is sourced from PubChem (CID 123802732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).