4-[(3Z)-hexa-1,3,5-trien-2-yl]-1-methyltriazole

C9H11N3 — CID 144664166

IUPAC4-[(3Z)-hexa-1,3,5-trien-2-yl]-1-methyltriazole
SMILESC=C/C=C\C(=C)c1cn(C)nn1
InChIInChI=1S/C9H11N3/c1-4-5-6-8(2)9-7-12(3)11-10-9/h4-7H,1-2H2,3H3/b6-5-
InChIKeyCQZXQPIOOZULOT-WAYWQWQTSA-N
MW161.21 g/mol
LogP1.57
Rot. Bonds3

About 4-[(3Z)-hexa-1,3,5-trien-2-yl]-1-methyltriazole

4-[(3Z)-hexa-1,3,5-trien-2-yl]-1-methyltriazole (PubChem CID 144664166) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 4-[(3Z)-hexa-1,3,5-trien-2-yl]-1-methyltriazole.

Molecular Properties

Compound Name4-[(3Z)-hexa-1,3,5-trien-2-yl]-1-methyltriazole
PubChem CID144664166
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name4-[(3Z)-hexa-1,3,5-trien-2-yl]-1-methyltriazole
SMILESC=C/C=C\C(=C)c1cn(C)nn1
InChIInChI=1S/C9H11N3/c1-4-5-6-8(2)9-7-12(3)11-10-9/h4-7H,1-2H2,3H3/b6-5-
InChIKeyCQZXQPIOOZULOT-WAYWQWQTSA-N
XLogP1.57
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.57
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
4-propyl-1-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 145980431
4-propyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 145986597
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
2-[(1Z,3Z)-3-ethenylpenta-1,3-dienyl]-1-methyl-3-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]diazete
CID 155239874
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

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-hexa-1,3,5-trien-2-yl]-1-methyltriazole?
The IUPAC name of 4-[(3Z)-hexa-1,3,5-trien-2-yl]-1-methyltriazole (CID 144664166) is 4-[(3Z)-hexa-1,3,5-trien-2-yl]-1-methyltriazole.
What is the SMILES notation for 4-[(3Z)-hexa-1,3,5-trien-2-yl]-1-methyltriazole?
The canonical SMILES for 4-[(3Z)-hexa-1,3,5-trien-2-yl]-1-methyltriazole is C=C/C=C\C(=C)c1cn(C)nn1.
What is the InChIKey of 4-[(3Z)-hexa-1,3,5-trien-2-yl]-1-methyltriazole?
The InChIKey is CQZXQPIOOZULOT-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H11N3/c1-4-5-6-8(2)9-7-12(3)11-10-9/h4-7H,1-2H2,3H3/b6-5-.
What are the key properties of 4-[(3Z)-hexa-1,3,5-trien-2-yl]-1-methyltriazole?
4-[(3Z)-hexa-1,3,5-trien-2-yl]-1-methyltriazole has a molecular weight of 161.21 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-hexa-1,3,5-trien-2-yl]-1-methyltriazole is sourced from PubChem (CID 144664166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).