1-(1-ethoxy-3-phenylocta-1,2-dienyl)-1,2,4-triazole

C18H23N3O — CID 10685430

IUPAC1-(1-ethoxy-3-phenylocta-1,2-dienyl)-1,2,4-triazole
SMILESCCCCCC(=C=C(OCC)n1cncn1)c1ccccc1
InChIInChI=1S/C18H23N3O/c1-3-5-7-12-17(16-10-8-6-9-11-16)13-18(22-4-2)21-15-19-14-20-21/h6,8-11,14-15H,3-5,7,12H2,1-2H3
InChIKeyLXZGEHHGHHVZGC-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.38
Rot. Bonds8

About 1-(1-ethoxy-3-phenylocta-1,2-dienyl)-1,2,4-triazole

1-(1-ethoxy-3-phenylocta-1,2-dienyl)-1,2,4-triazole (PubChem CID 10685430) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-(1-ethoxy-3-phenylocta-1,2-dienyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(1-ethoxy-3-phenylocta-1,2-dienyl)-1,2,4-triazole
PubChem CID10685430
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name1-(1-ethoxy-3-phenylocta-1,2-dienyl)-1,2,4-triazole
SMILESCCCCCC(=C=C(OCC)n1cncn1)c1ccccc1
InChIInChI=1S/C18H23N3O/c1-3-5-7-12-17(16-10-8-6-9-11-16)13-18(22-4-2)21-15-19-14-20-21/h6,8-11,14-15H,3-5,7,12H2,1-2H3
InChIKeyLXZGEHHGHHVZGC-UHFFFAOYSA-N
XLogP4.38
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-ethoxy-1,2-diphenyl-4-(1,2,4-triazol-1-yl)buta-2,3-dienyl]aniline
CID 10740793
[1-(benzenesulfonyl)-1-phenylocta-1,2-dien-3-yl]benzene
CID 86049180
(2S)-3-methyl-5-phenyldeca-3,4-dien-2-ol
CID 101438010
nona-1,2-dien-3-ylbenzene
CID 11310172
1-(1,2,4-triazol-1-yl)octadecan-1-one
CID 550756
1-(1-ethoxy-3-phenylbuta-1,2-dienyl)-5-methyl-1,2,4-triazole
CID 5133569
ethyl 2-phenyl-2-(1,2,4-triazol-1-yl)acetate
CID 106676925
(2-methyl-1-phenylhept-1-enyl)benzene
CID 173231724
8-phenyltetradec-7-en-7-ylbenzene
CID 141438246
phenacyl tetradecanoate
CID 15920280
phenacyl octadecanoate
CID 14178755
[(Z)-1-methylsulfanylhept-1-en-2-yl]benzene
CID 11672996

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxy-3-phenylocta-1,2-dienyl)-1,2,4-triazole?
The IUPAC name of 1-(1-ethoxy-3-phenylocta-1,2-dienyl)-1,2,4-triazole (CID 10685430) is 1-(1-ethoxy-3-phenylocta-1,2-dienyl)-1,2,4-triazole.
What is the SMILES notation for 1-(1-ethoxy-3-phenylocta-1,2-dienyl)-1,2,4-triazole?
The canonical SMILES for 1-(1-ethoxy-3-phenylocta-1,2-dienyl)-1,2,4-triazole is CCCCCC(=C=C(OCC)n1cncn1)c1ccccc1.
What is the InChIKey of 1-(1-ethoxy-3-phenylocta-1,2-dienyl)-1,2,4-triazole?
The InChIKey is LXZGEHHGHHVZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-3-5-7-12-17(16-10-8-6-9-11-16)13-18(22-4-2)21-15-19-14-20-21/h6,8-11,14-15H,3-5,7,12H2,1-2H3.
What are the key properties of 1-(1-ethoxy-3-phenylocta-1,2-dienyl)-1,2,4-triazole?
1-(1-ethoxy-3-phenylocta-1,2-dienyl)-1,2,4-triazole has a molecular weight of 297.40 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxy-3-phenylocta-1,2-dienyl)-1,2,4-triazole is sourced from PubChem (CID 10685430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).