3-buta-1,3-dien-2-yl-4-ethyl-1,2,4-triazole

C8H11N3 — CID 123928389

IUPAC3-buta-1,3-dien-2-yl-4-ethyl-1,2,4-triazole
SMILESC=CC(=C)c1nncn1CC
InChIInChI=1S/C8H11N3/c1-4-7(3)8-10-9-6-11(8)5-2/h4,6H,1,3,5H2,2H3
InChIKeyNDDJSRDQLFGPCY-UHFFFAOYSA-N
MW149.20 g/mol
LogP1.50
Rot. Bonds3

About 3-buta-1,3-dien-2-yl-4-ethyl-1,2,4-triazole

3-buta-1,3-dien-2-yl-4-ethyl-1,2,4-triazole (PubChem CID 123928389) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 3-buta-1,3-dien-2-yl-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-buta-1,3-dien-2-yl-4-ethyl-1,2,4-triazole
PubChem CID123928389
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name3-buta-1,3-dien-2-yl-4-ethyl-1,2,4-triazole
SMILESC=CC(=C)c1nncn1CC
InChIInChI=1S/C8H11N3/c1-4-7(3)8-10-9-6-11(8)5-2/h4,6H,1,3,5H2,2H3
InChIKeyNDDJSRDQLFGPCY-UHFFFAOYSA-N
XLogP1.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 51.50
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

3-Allyl-4-methyl-1,2,4-triazole
CID 129875053
1-Methyl-3(1-methyl-1,2,5,6-tetrahydro-3-pyridyl)-1,2,4-triazole
CID 10932009
3,4-diethyl-5-[(E)-prop-1-enyl]-1,2,4-triazole
CID 57189602
1-Propan-2-yl-3-prop-1-en-2-yl-1,2,4-triazole
CID 59796068
5-Cyclohexa-1,5-dien-1-yl-1-propan-2-yl-1,2,4-triazole
CID 66886607
3,4-Bis(prop-2-enyl)-1,2,4-triazole
CID 67685086
3,4,5-Tris(prop-2-enyl)-1,2,4-triazole
CID 67831923
8-Methyl-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyridine
CID 69916467
3-methyl-4-[(1Z)-3-methylbuta-1,3-dienyl]-1,2,4-triazole
CID 89145136
1-Methyl-5-prop-1-en-2-yl-1,2,4-triazole
CID 89524384
3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole
CID 90305220
4-(6-Methylhepta-4,6-dienyl)-3-propyl-1,2,4-triazole
CID 123155448

Frequently Asked Questions

What is the IUPAC name of 3-buta-1,3-dien-2-yl-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-buta-1,3-dien-2-yl-4-ethyl-1,2,4-triazole (CID 123928389) is 3-buta-1,3-dien-2-yl-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-buta-1,3-dien-2-yl-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-buta-1,3-dien-2-yl-4-ethyl-1,2,4-triazole is C=CC(=C)c1nncn1CC.
What is the InChIKey of 3-buta-1,3-dien-2-yl-4-ethyl-1,2,4-triazole?
The InChIKey is NDDJSRDQLFGPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-4-7(3)8-10-9-6-11(8)5-2/h4,6H,1,3,5H2,2H3.
What are the key properties of 3-buta-1,3-dien-2-yl-4-ethyl-1,2,4-triazole?
3-buta-1,3-dien-2-yl-4-ethyl-1,2,4-triazole has a molecular weight of 149.20 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-buta-1,3-dien-2-yl-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 123928389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).