4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyltriazole

C10H13N3 — CID 118390954

IUPAC4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyltriazole
SMILESC=C/C=C(\C=C/C)c1cn(C)nn1
InChIInChI=1S/C10H13N3/c1-4-6-9(7-5-2)10-8-13(3)12-11-10/h4-8H,1H2,2-3H3/b7-5-,9-6+
InChIKeyMARKZFOVWNFJBM-XCZNYUDNSA-N
MW175.23 g/mol
LogP1.96
Rot. Bonds3

About 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyltriazole

4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyltriazole (PubChem CID 118390954) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyltriazole.

Molecular Properties

Compound Name4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyltriazole
PubChem CID118390954
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyltriazole
SMILESC=C/C=C(\C=C/C)c1cn(C)nn1
InChIInChI=1S/C10H13N3/c1-4-6-9(7-5-2)10-8-13(3)12-11-10/h4-8H,1H2,2-3H3/b7-5-,9-6+
InChIKeyMARKZFOVWNFJBM-XCZNYUDNSA-N
XLogP1.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.96
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 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyltriazole?
The IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyltriazole (CID 118390954) is 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyltriazole.
What is the SMILES notation for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyltriazole?
The canonical SMILES for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyltriazole is C=C/C=C(\C=C/C)c1cn(C)nn1.
What is the InChIKey of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyltriazole?
The InChIKey is MARKZFOVWNFJBM-XCZNYUDNSA-N. The full InChI is InChI=1S/C10H13N3/c1-4-6-9(7-5-2)10-8-13(3)12-11-10/h4-8H,1H2,2-3H3/b7-5-,9-6+.
What are the key properties of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyltriazole?
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyltriazole has a molecular weight of 175.23 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyltriazole is sourced from PubChem (CID 118390954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).