1-ethyl-4-penta-1,3-dien-3-yltriazole

C9H13N3 — CID 90775530

IUPAC1-ethyl-4-penta-1,3-dien-3-yltriazole
SMILESC=CC(=CC)c1cn(CC)nn1
InChIInChI=1S/C9H13N3/c1-4-8(5-2)9-7-12(6-3)11-10-9/h4-5,7H,1,6H2,2-3H3
InChIKeyGRAXTFYDFCJGRC-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.89
Rot. Bonds3

About 1-ethyl-4-penta-1,3-dien-3-yltriazole

1-ethyl-4-penta-1,3-dien-3-yltriazole (PubChem CID 90775530) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-ethyl-4-penta-1,3-dien-3-yltriazole.

Molecular Properties

Compound Name1-ethyl-4-penta-1,3-dien-3-yltriazole
PubChem CID90775530
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name1-ethyl-4-penta-1,3-dien-3-yltriazole
SMILESC=CC(=CC)c1cn(CC)nn1
InChIInChI=1S/C9H13N3/c1-4-8(5-2)9-7-12(6-3)11-10-9/h4-5,7H,1,6H2,2-3H3
InChIKeyGRAXTFYDFCJGRC-UHFFFAOYSA-N
XLogP1.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.89
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

5-(3-Ethyl-3H-[1,2,3]triazol-4-yl)-1-methyl-1,2,3,6-tetrahydro-pyridine
CID 10058412
5-(1-Ethyl-1H-[1,2,3]triazol-4-yl)-1-methyl-1,2,3,6-tetrahydro-pyridine
CID 10375325
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-propyltriazole
CID 145988905
1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-propyltriazole
CID 145991671
4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-methyltriazole
CID 129203743
1-tert-butyl-4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]triazole
CID 146643716
1-Tert-butyl-4-(5-fluorocyclohexa-1,5-dien-1-yl)triazole
CID 155426530
4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-1-methyltriazole
CID 166900186
4-[(3E,5E)-6-fluoroocta-1,3,5,7-tetraen-4-yl]-1-(2-methylpentan-2-yl)triazole
CID 167164547
1-tert-butyl-4-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]triazole
CID 169801797
(1E,3E,6E)-3-(fluoromethyl)-6-(1-propan-2-yltriazol-4-yl)cycloocta-1,3,6-trien-1-amine
CID 173894494
4,5-dimethyl-6H-pyrrolo[1,2-c][1,2,3]triazole
CID 12356911

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-penta-1,3-dien-3-yltriazole?
The IUPAC name of 1-ethyl-4-penta-1,3-dien-3-yltriazole (CID 90775530) is 1-ethyl-4-penta-1,3-dien-3-yltriazole.
What is the SMILES notation for 1-ethyl-4-penta-1,3-dien-3-yltriazole?
The canonical SMILES for 1-ethyl-4-penta-1,3-dien-3-yltriazole is C=CC(=CC)c1cn(CC)nn1.
What is the InChIKey of 1-ethyl-4-penta-1,3-dien-3-yltriazole?
The InChIKey is GRAXTFYDFCJGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-4-8(5-2)9-7-12(6-3)11-10-9/h4-5,7H,1,6H2,2-3H3.
What are the key properties of 1-ethyl-4-penta-1,3-dien-3-yltriazole?
1-ethyl-4-penta-1,3-dien-3-yltriazole has a molecular weight of 163.22 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-penta-1,3-dien-3-yltriazole is sourced from PubChem (CID 90775530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).