3-buta-1,3-dien-2-yl-5-ethyl-1H-1,2,4-triazole

C8H11N3 — CID 129101622

IUPAC3-buta-1,3-dien-2-yl-5-ethyl-1H-1,2,4-triazole
SMILESC=CC(=C)c1n[nH]c(CC)n1
InChIInChI=1S/C8H11N3/c1-4-6(3)8-9-7(5-2)10-11-8/h4H,1,3,5H2,2H3,(H,9,10,11)
InChIKeyZEISERHEUZNIRH-UHFFFAOYSA-N
MW149.20 g/mol
LogP1.57
Rot. Bonds3

About 3-buta-1,3-dien-2-yl-5-ethyl-1H-1,2,4-triazole

3-buta-1,3-dien-2-yl-5-ethyl-1H-1,2,4-triazole (PubChem CID 129101622) 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-5-ethyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-buta-1,3-dien-2-yl-5-ethyl-1H-1,2,4-triazole
PubChem CID129101622
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name3-buta-1,3-dien-2-yl-5-ethyl-1H-1,2,4-triazole
SMILESC=CC(=C)c1n[nH]c(CC)n1
InChIInChI=1S/C8H11N3/c1-4-6(3)8-9-7(5-2)10-11-8/h4H,1,3,5H2,2H3,(H,9,10,11)
InChIKeyZEISERHEUZNIRH-UHFFFAOYSA-N
XLogP1.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-buta-1,3-dien-2-yl-5-ethyl-1H-1,2,4-triazole?
The IUPAC name of 3-buta-1,3-dien-2-yl-5-ethyl-1H-1,2,4-triazole (CID 129101622) is 3-buta-1,3-dien-2-yl-5-ethyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-buta-1,3-dien-2-yl-5-ethyl-1H-1,2,4-triazole?
The canonical SMILES for 3-buta-1,3-dien-2-yl-5-ethyl-1H-1,2,4-triazole is C=CC(=C)c1n[nH]c(CC)n1.
What is the InChIKey of 3-buta-1,3-dien-2-yl-5-ethyl-1H-1,2,4-triazole?
The InChIKey is ZEISERHEUZNIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-4-6(3)8-9-7(5-2)10-11-8/h4H,1,3,5H2,2H3,(H,9,10,11).
What are the key properties of 3-buta-1,3-dien-2-yl-5-ethyl-1H-1,2,4-triazole?
3-buta-1,3-dien-2-yl-5-ethyl-1H-1,2,4-triazole has a molecular weight of 149.20 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-buta-1,3-dien-2-yl-5-ethyl-1H-1,2,4-triazole is sourced from PubChem (CID 129101622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).