1-methyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole

C11H13N3 — CID 175626081

IUPAC1-methyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole
SMILESC=C/C=C\C(=C/C=C)c1cn(C)nn1
InChIInChI=1S/C11H13N3/c1-4-6-8-10(7-5-2)11-9-14(3)13-12-11/h4-9H,1-2H2,3H3/b8-6-,10-7+
InChIKeySGSAOMLGFORYMX-GOOBONSCSA-N
MW187.25 g/mol
LogP2.13
Rot. Bonds4

About 1-methyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole

1-methyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole (PubChem CID 175626081) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 1-methyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole.

Molecular Properties

Compound Name1-methyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole
PubChem CID175626081
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name1-methyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole
SMILESC=C/C=C\C(=C/C=C)c1cn(C)nn1
InChIInChI=1S/C11H13N3/c1-4-6-8-10(7-5-2)11-9-14(3)13-12-11/h4-9H,1-2H2,3H3/b8-6-,10-7+
InChIKeySGSAOMLGFORYMX-GOOBONSCSA-N
XLogP2.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 52.13
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
N-[(Z)-5,5-difluoro-1-(1-methyltriazol-4-yl)pent-1-enyl]ethanimine
CID 166966228
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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole?
The IUPAC name of 1-methyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole (CID 175626081) is 1-methyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole.
What is the SMILES notation for 1-methyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole?
The canonical SMILES for 1-methyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole is C=C/C=C\C(=C/C=C)c1cn(C)nn1.
What is the InChIKey of 1-methyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole?
The InChIKey is SGSAOMLGFORYMX-GOOBONSCSA-N. The full InChI is InChI=1S/C11H13N3/c1-4-6-8-10(7-5-2)11-9-14(3)13-12-11/h4-9H,1-2H2,3H3/b8-6-,10-7+.
What are the key properties of 1-methyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole?
1-methyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole has a molecular weight of 187.25 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]triazole is sourced from PubChem (CID 175626081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).