1-methyl-4-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]triazole

C11H15N3 — CID 118390955

IUPAC1-methyl-4-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]triazole
SMILESC=C/C=C(C(\C)=C/C)/c1cn(C)nn1
InChIInChI=1S/C11H15N3/c1-5-7-10(9(3)6-2)11-8-14(4)13-12-11/h5-8H,1H2,2-4H3/b9-6-,10-7+
InChIKeyHEFFZSVBRZYDNJ-PCCLLEMOSA-N
MW189.26 g/mol
LogP2.35
Rot. Bonds3

About 1-methyl-4-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]triazole

1-methyl-4-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]triazole (PubChem CID 118390955) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-methyl-4-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]triazole.

Molecular Properties

Compound Name1-methyl-4-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]triazole
PubChem CID118390955
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name1-methyl-4-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]triazole
SMILESC=C/C=C(C(\C)=C/C)/c1cn(C)nn1
InChIInChI=1S/C11H15N3/c1-5-7-10(9(3)6-2)11-8-14(4)13-12-11/h5-8H,1H2,2-4H3/b9-6-,10-7+
InChIKeyHEFFZSVBRZYDNJ-PCCLLEMOSA-N
XLogP2.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.35
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-(1-Ethyl-1H-[1,2,3]triazol-4-yl)-1-methyl-1,2,3,6-tetrahydro-pyridine
CID 10375325
4-pentyl-1-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 145985152
1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-pentyltriazole
CID 145979402
1-(3-Methylbut-2-enyl)-4-pentyltriazole
CID 145979958
4-propyl-1-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 145980431
4-pentyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 145981409
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-pentyltriazole
CID 145981933
4-propyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 145986597
4-octyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole
CID 145987203
1-(3-Methylbut-2-enyl)-4-propyltriazole
CID 145988656
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-propyltriazole
CID 145988905
1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-octyltriazole
CID 145990678

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]triazole?
The IUPAC name of 1-methyl-4-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]triazole (CID 118390955) is 1-methyl-4-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]triazole.
What is the SMILES notation for 1-methyl-4-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]triazole?
The canonical SMILES for 1-methyl-4-[(3E,5Z)-5-methylhepta-1,3,5-trien-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)-5-methylhepta-1,3,5-trien-4-yl]triazole?
The InChIKey is HEFFZSVBRZYDNJ-PCCLLEMOSA-N. The full InChI is InChI=1S/C11H15N3/c1-5-7-10(9(3)6-2)11-8-14(4)13-12-11/h5-8H,1H2,2-4H3/b9-6-,10-7+.
What are the key properties of 1-methyl-4-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]triazole?
1-methyl-4-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]triazole has a molecular weight of 189.26 g/mol, XLogP of 2.35, 3 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)-5-methylhepta-1,3,5-trien-4-yl]triazole is sourced from PubChem (CID 118390955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).